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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].
PMCID: PMC2961599  PMID: 21202573
2.  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.
PMCID: PMC3007983  PMID: 21588688
3.  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.
PMCID: PMC2977282  PMID: 21583486
4.  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.
PMCID: PMC2983681  PMID: 21580407
5.  4,4′-[Ethylenebis(nitrilomethylidyne)]dibenzonitrile 
The mol­ecule of the title Schiff base compound, C18H14N4, lies across a crystallographic inversion centre and adopts an E configuration with respect to the azomethine (C=N) bonds. The imino groups are coplanar with the aromatic rings with a maximum deviation of 0.1574 (12) Å for the N atom. Within the mol­ecule, the planar units are parallel, but extend in opposite directions from the dimethyl­ene bridge. In the crystal structure, pairs of inter­molecular C—H⋯N hydrogen bonds link neighbouring mol­ecules into centrosymmetric dimers with R 2 2(10) ring motifs. An inter­esting feature of the crystal structure is the short inter­molecular C⋯C inter­action with a distance of 3.3821 (13) Å, which is shorter than the sum of the van der Waals radius of a carbon atom.
PMCID: PMC2969074  PMID: 21582425
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.
PMCID: PMC3089296  PMID: 21754438
7.  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.
PMCID: PMC3008987  PMID: 21589058
8.  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.
PMCID: PMC3007371  PMID: 21588346
9.  4-Hydrazino-1-methyl­pyrazolo[3,4-d]pyrimidine 
The title compound, C6H8N6, crystallizes as an N—H⋯N hydrogen-bond-linked dimer of two almost identical mol­ecules in the asymmetric unit. Both of the mol­ecules are almost planar (rms deviations of 0.0186 and 0.0296 Å in the two molecules) and their hydrazino groups are turned towards the pyrazole rings. The dimers are arranged into chains via inter­molecular N—H⋯N hydrogen bonds between the hydrazino groups and the N atoms of the pyrimidine rings of both types of the mol­ecules, linking the mol­ecules into a C(7) graph-set motif along [100]. The methyl groups and the N atoms of the pyrazole rings form weak C—H⋯N hydrogen bonds, which connect chains of the dimers in a C(4) motif parallel to [100].
PMCID: PMC2977168  PMID: 21583438
10.  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.
PMCID: PMC2983887  PMID: 21580749
11.  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.
PMCID: PMC3393944  PMID: 22798809
12.  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.
PMCID: PMC2915219  PMID: 21200716
13.  N-tert-Butyl-3-mesitylpropanamide 
In the title compound, C16H25NO, the N-tert-butyl­propanamide fragment is essentially planar, with the exception of two C atoms of the tert-butyl group (r.m.s. deviation = 0.005 Å), forming a dihedral angle of 84.09 (10)° with the plane of the mesityl fragment (r.m.s. deviation = 0.002 Å). The crystal packing is stabilized by an inter­molecular N—H⋯O hydrogen bond, which links the mol­ecules into chains with graph-set notation C(4) running parallel to the c axis.
PMCID: PMC3120507  PMID: 21754709
14.  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.
PMCID: PMC3006869  PMID: 21587883
15.  1-(4-tert-Butyl­benz­yl)-2-(4-tert-butyl­phen­yl)-1H-benzimidazole 
In the mol­ecule of the title compound, C28H32N2, the benzimidazole ring system is almost planar [maximum deviation = 0.0221 (15) Å] and forms dihedral angles of 85.86 (4) and 32.09 (6)° with the benzene rings. In the crystal structure, mol­ecules are linked into chains running parallel to the a axis by inter­molecular C—H⋯N hydrogen bonds. The methyl groups of a tert-butyl group are rotationally disordered over two positions with refined site-occupancy factors of 0.636 (4) and 0.364 (4).
PMCID: PMC2971974  PMID: 21578756
16.  (E)-Methyl 3-(4-ethyl­phen­yl)-2-{2-[(E)-(hy­droxy­imino)­meth­yl]phen­oxy­meth­yl}acrylate 
In the title compound, C20H21NO4, the two benzene rings are almost perpendicular to each other, making a dihedral angle of 86.1 (7)°. The hy­droxy­ethanimine group is essentially coplanar with the benzene ring, the largest deviation from the mean plane of the hy­droxy­ethanimine [C=N—OH] group being 0.011 (1) Å for the O atom. An intra­molecular C—H⋯O hydrogen bond occurs. The mol­ecules are linked into cyclic centrosymmetric R 2 2(6) dimers via O—H⋯N hydrogen bonds. Inter­molecular C—H⋯O hydrogen bonds link the mol­ecules, forming a C(8) chain along the a axis. The crystal packing is further stabilized by C—H⋯π inter­actions.
PMCID: PMC3201344  PMID: 22058811
17.  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].
PMCID: PMC3051744  PMID: 21523052
18.  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.
PMCID: PMC2959903  PMID: 21581454
19.  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.
PMCID: PMC3201524  PMID: 22058694
20.  4,5-Bis(2,4-di-tert-butyl­phen­oxy)phthalonitrile 
In the title compound, C36H44N2O2, the dihedral angles between the phthalonitrile ring and the two di-tert-butyl­benzene rings are 68.134 (8) and 70.637 (11)°. The two nitrile groups are almost coplanar with the phthalonitrile ring except for one of the N atoms which deviates from the plane by 0.125 (4) Å. One of the tert-butyl groups is disordered over two orientations, with refined occupancies of 0.814 (6) and 0.186 (6). Intra­molecular C—H⋯O inter­actions stabilize the molecular structure. The crystal packing is stabilized by inter­molecular C—H⋯N inter­actions.
PMCID: PMC3051978  PMID: 21522449
21.  (E)-Methyl 2-({2-eth­oxy-6-[(E)-(hy­droxy­imino)­meth­yl]phen­oxy}meth­yl)-3-phenyl­acrylate 
In the title compound, C20H21NO5, the dihedral angle between the mean planes through the two rings is 47.1 (8)°. The enoate group assumes an extended conformation. The hy­droxy­ethanimine group is essentially coplanar with the benzene ring, the largest deviation from the mean plane being 0.061 (1) Å for the O atom. In the crystal, mol­ecules are linked into cyclic centrosymmetric dimers with an R 2 2(6) motif via pairs of O—H⋯N hydrogen bonds. Inter­molecular C—H⋯O hydrogen bonds form a C(8) chain along the b axis. The crystal packing is further stabilized by C—H⋯π inter­actions.
PMCID: PMC3344504  PMID: 22590266
22.  (E)-N-[2-(3,5-Di-tert-butyl-2-hydroxy­benzyl­ideneamino)cyclo­hexyl]-4-methyl­benzene­sulfonamide 
In the crystal structure of the title compound, C28H40N2O3S, there are two mol­ecules per asymmetric unit; in each of these mol­ecules, the cyclo­hexyl rings adopt chair conformations. The dihedral angles between the benzene rings are 16.89 (9) and 34.11 (9)°. Each mol­ecule contains an intra­molecular O—H⋯N hydrogen bond, and inter­molecular N—H⋯O hydrogen bonds are also present. In both mol­ecules, the methyl groups of one tert-butyl group are disordered over two positions; the site-occupancy factors in both cases are ca 0.6 and 0.4.
PMCID: PMC2968280  PMID: 21581871
23.  Diethyl 2,3-dihydro­thieno[3,4-b]-1,4-dioxine-5,7-dicarboxyl­ate 
The title compound, C12H14O6S, is a dicarboxylic acid diethyl ester of 3,4-ethyl­enedioxy­thio­phene, which is a component of electrically conductive poly(3,4-ethyl­enedioxy­thio­phene) (PEDOT). The ethyl­ene group is disordered over two sites with occupancy factors 0.64 and 0.36. Both the carbonyl groups are coplanar with the thio­phene ring. The mol­ecules form centrosymmetric dimers with an R 2 2(12) coupling by inter­molecular C—H⋯O hydrogen bonds [3.333 (5) Å] at the ethoxy­carbonyl groups. The dimer units are arranged to form a ribbon-like mol­ecular sheet.
PMCID: PMC2960460  PMID: 21201494
24.  tert-Butyl N-[6-(N,N-dipropyl­carbamo­yl)-1,3-benzothia­zol-2-yl]carbamate 
The title compound C19H27N3O3S, crystallizes with two unique mol­ecules in the asymmetric unit. The benzene ring of each benzothia­zole unit carries a dipropyl­carbamoyl substituent in the 6-position and a tert-butyl carbamate unit on each thia­zole ring. In the crystal structure, inter­molecular N—H⋯N and weak C—H⋯O hydrogen bonds form centrosymmetric dimers. Additional C—H⋯O contacts construct a three-dimensional network. A very weak C—H⋯π contact is also present.
PMCID: PMC2979059  PMID: 21579259
25.  Di-tert-butyl 2,6,11-trioxo-2,3-dihydro-1H-anthra[1,2-d]imidazole-1,3-diacetate 
The fused-ring system of the title compound, C27H28N2O7, which comprises one five- and three six-membered rings, is approximately planar (r.m.s. deviation = 0.133 Å), the system being buckled along the axis passing through the O atoms of the anthraquinone portion of the mol­ecule. Within the anthraquinone portion, the two benzene rings are aligned at 7.3 (2)°. In the crystal, one of the tert-butyl groups is disordered over two sets of sites in a 1:1 ratio. Weak inter­molecular C—H⋯O hydrogen bonding is present in the crystal structure.
PMCID: PMC3152101  PMID: 21837119

Results 1-25 (439686)