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1.  tert-Butyl 2-(dihydroxyboryl)pyrrole-1-carboxylate 
In the title compound, C9H14BNO4, the carbonyl and boronic acid groups are essentially coplanar with the pyrrole ring and the boronic acid group has an exo-endo conformation. The exo-oriented OH is engaged in an intra­molecular O—H⋯O inter­action, while the endo-oriented one is involved in inter­molecular hydrogen bonding to form centrosymmetric dimers. A supra­molecular assembly is achieved through inter­actions involving the tert-butyl groups, forming infinite chains along the crystallographic b axis. There are, in addition, face-to-face and center-to-edge stacking inter­actions [distance between the pyrrole ring centroid and an N atom from a neighbouring mol­ecule = 3.369 (8) Å].
doi:10.1107/S1600536808013482
PMCID: PMC2961599  PMID: 21202573
2.  Di-tert-butyl 3,5-dimethyl-1H-pyrrole-2,4-dicarboxyl­ate 
In the title mol­ecule, C16H25NO4, the non-H atoms, except for the two tert-butyl groups, are roughly planar (r.m.s. deviation of the non-H atoms = 0.086 Å). In the crystal, mol­ecules are linked into inversion dimers by pairs of N—H⋯O hydrogen bonds, forming R 2 2(10) ring motifs.
doi:10.1107/S1600536812026700
PMCID: PMC3393944  PMID: 22798809
3.  Ethyl 3,4-dimethyl-5-[(E)-(phenyl­imino)­meth­yl]-1H-pyrrole-2-carboxyl­ate 
In the title compound, C16H18N2O2, the mol­ecule adopts an E conformation about the C=N double bond. The dihedral angle between the pyrrole and phenyl rings is 41.55 (8)°. In the crystal structure, pairs of inter­molecular N—H⋯O hydrogen bonds link the mol­ecules into centrosymmetric dimers. In the dimer, the two pyrrole rings are almost coplanar and the two phenyl rings are parallel to each other.
doi:10.1107/S1600536810022051
PMCID: PMC3006869  PMID: 21587883
4.  Methyl 2-(tert-but­oxy­carbonyl­amino)-1,3-thia­zole-5-carboxyl­ate 
The title compound, C10H14N2O4S, was synthesized by the reaction of methyl 2-amino­thia­zole-5-carboxyl­ate and di-tert-butyl carbonate. In this structure, the thia­zole ring is planar (mean deviation = 0.0011 Å). Two weak intra­molecular C—H⋯O hydrogen bonds are formed between two of the methyl groups and one carbonyl O atom, resulting in the formation of two twisted six-membered rings. Inter­molecular N—H⋯N hydrogen bonds link the mol­ecules to form centrosymmetric dimeric units, and the hydrogen-bond scheme is completed by inter­molecular C—H⋯O contacts.
doi:10.1107/S1600536810032277
PMCID: PMC3007983  PMID: 21588688
5.  N-(4-tert-Butyl­benz­yl)phthalimide 
The mol­ecule of the title compound [systematic name: 2-(4-tert-butyl­benz­yl)isoindoline-1,3-dione], C19H19NO2, is V-shaped with a dihedral angle of 74.15 (7)° between the mean planes of the phthalimide unit and the benzene ring. The methyl groups of the tert-butyl substituent are disordered over two sets of positions, with an occupancy ratio of 0.700 (4):0.300 (4). In the crystal, inter­molecular C—H⋯O hydrogen bonds link adjacent mol­ecules into centrosymmetric dimers. An additional weak C—H⋯O contact, together with weak C—H⋯π and π–π inter­actions [centroid–centroid distance = 3.961 (2) Å] generate a three-dimensional network.
doi:10.1107/S1600536809025343
PMCID: PMC2977282  PMID: 21583486
6.  2-(N-Phenyl­methane­sulfonamido)­ethyl 1H-pyrrole-2-carboxyl­ate 
In the title compound, C14H16N2O4S, the eth­oxy­carbonyl group is nearly planar, with an r.m.s. deviation of 0.0067 Å, and is almost coplanar with the pyrrole ring [dihedral angle = 5.81 (15)°], whereas it is inclined at a dihedral angle of 61.90 (13)° to the phenyl ring. The dihedral angle between the pyrrole and phenyl rings is 56.15 (13)°. In the crystal, centrosymmetrically related mol­ecules are linked into dimers by pairs of N—H⋯O hydrogen bonds, forming rings of R 2 2(10) graph-set motif. The dimers are further connected by weak inter­molecular C—H⋯O hydrogen bonds and C—H⋯π inter­actions, forming layers parallel to the bc plane.
doi:10.1107/S160053681101261X
PMCID: PMC3089296  PMID: 21754438
7.  3,3′-Di-tert-butyl-1,1′-[1,3-phenyl­enebis(methyl­ene)]diurea 
The title compound, C18H30N4O2, contains two tert-butyl urea groups, each connected to a benzene ring though a methyl­ene group. One of the groups occupies a position almost normal to the aromatic plane with a C—N—C—C torsion angle of −94.4 (4)°, while the other is considerably twisted from the ring with a C—N—C—C torsion angle of −136.1 (4)°. In the crystal, pairs of mol­ecules are connected to each other, forming centrosymmetric dimers in which two NH groups of one mol­ecule act as hydrogen-bond donors to one carbonyl O atom of the other mol­ecule. The dimers are linked into sheets parallel to (100) by N—H⋯O hydrogen bonds involving the remaining N—H and C=O groups.
doi:10.1107/S1600536810005866
PMCID: PMC2983681  PMID: 21580407
8.  7-(tert-Butyl­diphenyl­sil­yloxy)-2,2-dimethyl-1-benzofuran-3(2H)-one 
The title compound, C26H28O3Si, is an allylic oxidation product of the tert-but­yl(2,2-dimethyl-2,3-dihydro­benzo­furan-7-yl­oxy)diphenyl­silane with N-bromo­succinimide and 2,2′-azobis-isobutyronitrile. The nine-atom bicyclic system is almost planar, with an r.m.s deviation of 0.0123 (2) Å and a maximum deviation of 0.031 (2) Å for the O atom. In the crystal, the mol­ecules pile up along the b axis but the strongest inter­molecular contacts are the π–π stacking inter­actions between the benzene rings along the c axis [centroid–centroid distance = 3.655 (3) Å].
doi:10.1107/S1600536810054462
PMCID: PMC3051744  PMID: 21523052
9.  Bis(μ-3-chloro­benzene-1,2-dicarboxyl­ato-κ2 O 2:O 2)bis­[diaqua­(5,5′-dimethyl-2,2′-bipyridine-κ2 N,N′)copper(II)] 
In the centrosymmetric binuclear title compound, [Cu2(C8H3ClO4)2(C12H12N2)2(H2O)4], the CuII ion is six-coordinated by two N atoms from a 5,5′-dimethyl-2,2′-bipyridine ligand, two bridging O atoms from two 3-chloro­benzene-1,2-dicarboxyl­ate ligands and two water mol­ecules in a distorted octa­hedral geometry. The binuclear complex mol­ecules are linked together by inter­molecular O—H⋯O hydrogen bonds into a layer parallel to (100). The layers are connected by C—H⋯Cl hydrogen bonds. Intra­molecular O—H⋯O hydrogen bonds and π–π inter­actions [centroid–centroid distance = 3.5958 (16) Å] are also present.
doi:10.1107/S1600536811035112
PMCID: PMC3201524  PMID: 22058694
10.  O-(tert-Butyl­dimethyl­silyl)tris­(O-4-methyl­phenyl­sulfon­yl)penta­erythritol 
In the title compound [systematic name: (tert-butyl­dimethyl­silyl)methane­triyl tris­(4-methyl­benzene­sulfonate)], C32H44O10S3Si, the central C atom and the SiIV center are in a tetra­hedral configuration. The inter­planar angles between pairs of the three benzene rings of the 4-methyl­phenyl­sulfonyl units are 41.15 (10), 18.11 (10) and 44.09 (10)°. C—H⋯π inter­actions are observed in the crystal structure. Mol­ecules are linked into screw chains along the b axis by weak C—H⋯O inter­actions. Weak intramolecular C—H⋯O hydrogen bonds are also present.
doi:10.1107/S160053680802117X
PMCID: PMC2962104  PMID: 21203186
11.  4,4-Dimethyl-3,4-dihydro­pyrido[2′,3′:3,4]pyrazolo­[1,5-a][1,3,5]triazin-2-amine ethanol monosolvate1  
In the title compound, C10H12N6·C2H5OH, the planarity of the heterocyclic system is slightly distorted at the triazine ring (r.m.s. deviation = 0.1191 Å), which adopts a conformation best described as inter­mediate between a flattened twisted boat and a half-boat with the tertiary Csp 3 atom at the bow. In the crystal, mol­ecules form centrosymmetric dimers connected by N⋯H—O and O⋯H—N hydrogen bonds between the amino group H atom, the ethanol solvent mol­ecule and the triazine N atom, making an R 4 4(12) graph-set motif. The other H atom of the amino group and the H atom on the endocyclic N atom form N⋯H—N hydrogen bonds with the N atoms of the pyrazole and pyridine rings, respectively, linking the mol­ecules into C(7)C(7) chains with the R 2 2(8) binary graph-set motif running along [010].
doi:10.1107/S160053681005097X
PMCID: PMC3050164  PMID: 21522794
12.  Vadimezan: 2-(5,6-dimethyl-9-oxo-9H-xanthen-4-yl)acetic acid 
In the title mol­ecule, C17H14O4, the C atom of the carboxyl group deviates by 1.221 (3) Å from the plane [maximum deviation = 0.0122(2) Å] of the tricycic ring system. In the crystal structure, inter­molecular O—H⋯O hydrogen bonds link the mol­ecules into centrosymmetric dimers, and π–π inter­actions [centroid–centroid distances = 3.491 (3), 3.591 (3), 3.639 (3) and 3.735 (3) Å] link these dimers into layers parallel to the ac plane. Weak inter­molecular C—H⋯O inter­actions further consolidate the crystal packing.
doi:10.1107/S1600536810028394
PMCID: PMC3007383  PMID: 21588382
13.  3-Phenyl-1-(pyrrol-2-yl)prop-2-en-1-one 
The title mol­ecule, C13H11NO, is almost flat, the angle between the pyrrole and the phenyl rings being 10.9 (1)°. The atoms of the central C3O unit are coplanar, with a mean deviation from the plane of 0.001 (1) Å. The angles between this plane and the pyrrole and phenyl rings are 3.3 (1) and 8.0 (1)°, respectively. The mol­ecules form centrosymmetric dimers through a pair of N—H⋯O hydrogen bonds with an R 2 2(10) motif.
doi:10.1107/S1600536807063489
PMCID: PMC2915219  PMID: 21200716
14.  6-Chloro-N 4,N 4-dimethyl­pyrimidine-2,4-diamine 
The asymmetric unit of the title compound, C6H9ClN4, contains four independent mol­ecules (A, B, C and D). Their main difference is the torsion angles, ranging from 1.6 (5) to 5.9 (5)°, between the methyl group and the pyrimidine plane. A pair of inter­molecular N—H⋯N hydrogen bonds link mol­ecules A and C into a twisted dimer with a dihedral angle of 32.9 (1)° between the two pyrimidine rings, creating an R 2 2(8) motif. In the packing, each two mol­ecules of B, C and D form centrosymmetric dimers through two inter­molecular N—H⋯N hydrogen bonds, locally creating R 2 2(8) motifs. The dimers of C and D are alternately bridged by A into an infinite zigzag strip, locally creating two different R 2 2(8) motifs with dihedral angles of 32.9 (1) and 63.4 (1)° between the pyrimidine rings. Finally, these strips together with the dimers of B associate into a complicated three-dimensional framework.
doi:10.1107/S1600536812013517
PMCID: PMC3344442  PMID: 22590204
15.  N′-tert-Butyl-N′-(3,5-dimethyl­benzo­yl)-2,2-dimethyl-4-oxochroman-6-carbo­hydrazide 
In the crystal structure of the title compound, C25H30N2O4, the steric size of the tert-butyl group causes the 3,5-dimethyl­phenyl ring to adopt a transoid geometry with respect to the N—C(O) bond. The six-membered heterocyclic ring is disordered over two sites, with occupancies of 0.553 (4) and 0.447 (4). Intra­molecular C—H⋯O inter­actions are present. In the crystal, mol­ecules are linked by inter­molecular N—H⋯O and C—H⋯O hydrogen bonds.
doi:10.1107/S1600536809028815
PMCID: PMC2977281  PMID: 21583686
16.  (4-tert-Butyl­pyridine)­chlorido[hydro­tris­(3,5-dimethyl­pyrazol-1-yl)borato]nitro­sylmolybdenum(I) dichloro­methane monosolvate 
In the title compound, [Mo(C15H22BN6)Cl(NO)(C9H13N)]·CH2Cl2, the MoI atom adopts a distorted MoClN5 octa­hedral geometry with the hydro­tris­(3,5-dimethyl­pyrazol­yl)borate anion in an N,N′,N′′-tridentate tripodal (facial) coordination mode. A 4-tert-butyl­pyrine ligand, chloride anion and a nitrosyl cation complement the coodination of the MoI atom and an intra­molecular C—H⋯Cl hydrogen bond helps to stabilize the configuration of the complex mol­ecule. The packing is stabilized by an inter­molecular C—H⋯Cl hydrogen bond involving the complex mol­ecule and the CH2Cl2 solvent mol­ecule.
doi:10.1107/S1600536810048233
PMCID: PMC3011577  PMID: 21589350
17.  1-(3-tert-Butyl-4-hy­droxy­phen­yl)ethanone 
The title compound, C12H16O2, is approximately planar (r.m.s. deviation = 0.030 Å), apart from two methyl groups of the tert-butyl unit [deviations of the C atoms = 1.140 (2) and −1.367 (1) Å]. In the crystal, inter­molecular O—H⋯O hydrogen bonds link the mol­ecules into hexa­meric rings with R 6 6(48) graph-set motifs.
doi:10.1107/S1600536810027339
PMCID: PMC3007371  PMID: 21588346
18.  N-{N-[N-(1,1-Dimethyl­ethoxy­carbon­yl)-l-leuc­yl]-N-methyl-l-leuc­yl}-N-methyl-l-leucine benzyl ester 
The tripeptide title compound, C32H53N3O6, synthesized in 80% yield by coupling of N-methyl-l-leucine benzyl ester with tert-butoxy­carbonyl-l-leucyl-N-methyl-l-leucine at 273 K, conjugates through two amide linkages and includes two protecting groups: a tert-butyl­oxycarbonyl group at the C-tip and a benzyl group at the N-tip. A classical inter­molecular N—H⋯O hydrogen bond and a weak non-conventional inter­molecular C—H⋯O contact connect the mol­ecules, forming layers parallel to (001).
doi:10.1107/S1600536808034247
PMCID: PMC2959758  PMID: 21581037
19.  6-Amino-8-(2-bromo­phen­yl)-1,7,8,8a-tetrahydro-3H-isothio­chromene-5,7,7-tricarbonitrile dimethyl­formamide solvate 
In the title compound, C18H13BrN4S·C3H7NO, the thio­pyran ring and the adjacent six-numbered ring adopt distorted boat conformations. The mol­ecules, lying about inversion centers, form hydrogen-bonded dimers involving one of the H atoms on the amino group with the N atom of a cyano group of an adjacent mol­ecule, resulting in a 12-membered ring system [R 2 2(12) ring motif]. The other H atom of the amino group forms an inter­molecular hydrogen bond with the O atom of the dimethyl­formamide (DMF) mol­ecule. Another lone pair of electrons on the same carbonyl O atom of DMF mol­ecule forms a non-classical C—H⋯O inter­molecular hydrogen bond, resulting in a chain of mol­ecules.
doi:10.1107/S1600536809039105
PMCID: PMC2971116  PMID: 21578244
20.  (E)-3-Dimethyl­amino-1-(2,5-dimethyl­thio­phen-3-yl)prop-2-en-1-one 
In the title compound, C11H15NOS, the 3-(dimethyl­amino)­prop-2-en-1-one unit is approximately planar [maximum deviation = 0.0975 (14) Å] and its mean plane of seven non-H atoms makes a dihedral angle of 6.96 (10)° with the thio­phene ring. In the crystal, mol­ecules are linked by pairs of C—H⋯O hydrogen bonds into inversion dimers with R 2 2(14) ring motifs. The dimers are stacked along the c axis through C—H⋯π inter­actions. The two methyl groups, attached to the thio­phene ring and the amino N atom, are each disordered over two orientations, with site-occupancy ratios of 0.59 (4):0.41 (4) and 0.74 (4):0.26 (4), respectively.
doi:10.1107/S1600536812021022
PMCID: PMC3379305  PMID: 22719503
21.  2,3-Dimethyl-6-nitro-2H-indazole 
In the mol­ecule of the title compound, C9H9N3O2, the indazole ring system is almost planar [maximum deviation = 0.019 (3) Å for the C atom bearing the nitro group]. In the crystal structure, inter­molecular C—H⋯O inter­actions link the mol­ecules into centrosymmetric dimers, forming R 2 2(18) ring motifs. Aromatic π–π contacts between indazole rings [centroid–centroid distances = 3.632 (1) and 3.705 (1) Å] may further stabilize the structure.
doi:10.1107/S1600536809025410
PMCID: PMC2977458  PMID: 21583483
22.  rac-4-Chloro-2-[({2-[(3-chloro-6-hy­droxy-2,4-dimethyl­benz­yl)(meth­yl)amino]­prop­yl}(meth­yl)amino)­meth­yl]-3,5-dimethyl­phenol 
The title compound, C23H32Cl2N2O2, a potential chiral ligand for coordination chemistry, was prepared by a two-step reaction. The mol­ecule is located on a crystallographic centre of inversion. As a result, the methyl group bonded to the methyl­ene group is disordered over two equally occupied positions, sharing the same site as the H atom of the chiral C atom. As a further consequence of the crystallographic centrosymmetry, the 1,2-diamino­propane unit adopts an anti­periplanar conformation and the two benzene rings are coplanar. The central chain is in an all-trans arrangement. An intra­molecular O—H⋯N hydrogen bond makes an S(6) ring motif. A C—H⋯π inter­action links the mol­ecules into one-dimensional chains along the [001] direction.
doi:10.1107/S1600536812039694
PMCID: PMC3470356  PMID: 23125769
23.  tert-Butyl 2-(3-acetyl­amino-2-oxo-1,2-dihydro-1-pyrid­yl)acetate 
The title compound, C13H18N2O4, crystallizes as discrete mol­ecules associated as N—H⋯O hydrogen-bonded dimers disposed about a crystallographic inversion centre. The structure is the first solid-state structure for a 3-acetyl­pyridone without C-4 to C-6 substituents. The amide subsituent at C-3 is coplanar with the pyridone ring, while the tert-butyl ester group is orthogonal to the pyridine ring. The amide and ester carbonyl O atoms are not involved in strong hydrogen bonding with only a number of intramolecular and intermolecular C—H⋯O inter­actions apparent in the structure.
doi:10.1107/S1600536808039810
PMCID: PMC2959903  PMID: 21581454
24.  6-{5-Amino-3-tert-butyl-4-[(E)-(3-methyl-1,2,4-thiadiazol-5-yl)diazen­yl]-1H-pyrazol-1-yl}-1,3,5-triazine-2,4(1H,3H)-dione–1-methyl­pyrrolidin-2-one–water (1/1/1) 
In the title compound, C13H16N10O2S·C5H9NO·H2O, the entire 1-methylpyrrolidin-2-one (NMP) mol­ecule is disordered over two sites with occupancies of 0.488 (5) and 0.512 (5). The six-membered triazine ring and the two five-membered pyrazole and thiadia­zole rings, together with the diazene (–N=N–) linkage are almost coplanar (r.m.s. deviation for the non-H atoms = 0.0256 Å) with methyl groups from the tert-butyl substituent on the pyrazole ring located above and below the plane. Three intra­molecular N—H⋯N hydrogen bonds contribute to the planarity of the system. The O atom of the NMP mol­ecule is hydrogen bonded to an O—H group of water. In turn, the water mol­ecule is hydrogen bonded to the mono-azo skeleton through inter­molecular N—H⋯O and O—H⋯N hydrogen bonds. At both ends of the long mol­ecular axis of the main mol­ecule there are inter­molecular N—H⋯N hydrogen bonds, arranged in a head-to-tail fashion, between the N—H group of the triazine ring of one mol­ecule and the N atom of the thia­diazole ring of a neighboring mol­ecule. These form a polymeric chain along [110] or [10]. The main mol­ecules are stacked alternately along the b axis, which effectively cancels their dipole moments. In addition, pairs of alternate molecules are dimerized via inter­molecular hydrogen bonds involving the solvent mol­ecules.
doi:10.1107/S1600536810010871
PMCID: PMC2983887  PMID: 21580749
25.  2-Amino-5-methyl­pyridinium 1H-pyrazole-3,5-dicarboxyl­ate trihydrate 
In the title compound, 2C6H9N2 +·C5H2N2O4 2−·3H2O, the 1H-pyrazole-3,5-dicarboxyl­ate anion is close to planar [maximum deviation = 0.208 (1) Å]. The two distinct 2-amino-5-methyl­pyridinium cations are also almost planar, with maximum deviations of 0.018 (2) and 0.014 (2) Å. In the crystal, pairs of inter­molecular N—H⋯O and O—H⋯O hydrogen bonds connect neighbouring mol­ecules into dimers, generating R 2 2(8) and R 2 4(8) ring motifs, respectively. Further inter­molecular N—H⋯O, O—H⋯O and C—H⋯O hydrogen bonds link the mol­ecules into a three-dimensional network.
doi:10.1107/S1600536810041644
PMCID: PMC3008987  PMID: 21589058

Results 1-25 (155115)