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1.  10a-Hy­droxy-9-(4-meth­oxy­phen­yl)-3,4,5,6,7,8a,9,10a-octa­hydro-1H-xanthene-1,8(2H)-dione 
In the title compound, C20H22O5, the tetra­hydro­pyran, cyclo­hexene and cyclo­hexane rings of the xanthene ring system adopt half-chair, half-boat and chair conformations, respectively. The mean plane of the four roughly planar atoms of the tetra­hydro­pyran ring (r.m.s. deviation = 0.111 Å) forms a dihedral angle of 82.91 (4)° with the meth­oxy­benzene group. In the crystal, mol­ecules are linked via O—H⋯O and C—H⋯O hydrogen bonds into sheets lying parallel to the ac plane. The crystal is further consolidated by weak C—H⋯π inter­actions.
doi:10.1107/S160053681203005X
PMCID: PMC3414299  PMID: 22904832
2.  Diethyl 2,6-dihy­droxy-4-(3-nitro­phen­yl)-2,6-bis­(trifluoro­meth­yl)piperidine-3,5-dicarboxyl­ate 
In the title compound, C19H20F6N2O8, the eth­oxy and ethyl groups are disordered over two sets of sites, with occupancy ratios of 0.212 (18):0.788 (18) and 0.746 (6):0.254 (6), respectively. The piperidine ring adopts a chair conformation. In the mol­ecule, intra­molecular O—H⋯O hydrogen bonds form two S(6) ring motifs. In the crystal, mol­ecules are linked via O—H⋯O and C—H⋯O hydrogen bonds, forming dimers.
doi:10.1107/S1600536811055346
PMCID: PMC3275076  PMID: 22347021
3.  Diisobutyl 4-(3-eth­oxy-4-hy­droxy­phen­yl)-2,6-dimethyl-1,4-dihydro­pyridine-3,5-dicarboxyl­ate 
The asymmetric unit of the title compound, C25H35NO6, contains two independent mol­ecules. In each mol­ecule, the 1,4-dihydro­pyridine ring adopts a flattened boat conformation. The dihedral angles between the 1,4-dihydro­pyridine and benzene rings are 87.55 (7) and 87.23 (7)°. In one of these mol­ecules, one of the isobutyl groups is disordered over two sets of sites, with an occupancy ratio of 0.890 (2):0.110 (2). In the crystal, mol­ecules are linked through N—H⋯O, O—H⋯O and C—H⋯O hydrogen bonds forming two-dimensional networks parallel to the ab plane. The crystal structure is further stabilized by weak C—H⋯π inter­actions.
doi:10.1107/S1600536811055334
PMCID: PMC3274982  PMID: 22346927
4.  3-Ethyl-4-methyl-1H-pyrazol-2-ium-5-olate 
The title compound, C6H10N2O, is a zwitterionic pyrazole derivative. The crystal packing is predominantly governed by a three-center iminium–amine N+—H⋯O−⋯H—N inter­action, leading to an undulating sheet-like structure lying parallel to (100).
doi:10.1107/S160053681102808X
PMCID: PMC3213569  PMID: 22091146
5.  9-(4-Hy­droxy­phen­yl)-3,3,6,6-tetra­methyl-4,5,6,9-tetra­hydro-3H-xanthene-1,8(2H,7H)-dione 
In the title compound, C23H26O4, the two cyclo­hexene rings adopt envelope conformations whereas the pyran ring adopts a boat conformation. In the crystal, pairs of inter­molecular O—H⋯O hydrogen bonds link the mol­ecules into inversion dimers.
doi:10.1107/S160053681102527X
PMCID: PMC3212272  PMID: 22090929
6.  4-{[5-(4-Chloro­phen­yl)-1-(4-fluoro­phen­yl)-1H-pyrazol-3-yl]carbon­yl}-N-ethyl­piperazine-1-carboxamide 
The asymmetric unit of the title compound, C23H23ClFN5O2, contains two crystallographically independent mol­ecules. In one mol­ecule, the pyrazole ring makes dihedral angles of 43.93 (7) and 35.82 (7)°, respectively, with the fluoro- and chloro-substituted benzene rings, while the corresponding angles in the other mol­ecule are 52.26 (8) and 36.85 (7)°. The piperazine rings adopt chair conformations. In the crystal, adjacent mol­ecules are connected via inter­molecular N—H⋯O, C—H⋯F, C—H⋯N and C—H⋯O hydrogen bonds, forming a two-dimensional network parallel to the bc plane. The crystal structure is further stabilized by a weak π–π inter­action with a centroid–centroid distance of 3.6610 (8) Å and by C—H⋯π inter­actions.
doi:10.1107/S1600536811023178
PMCID: PMC3151813  PMID: 21837133
7.  (E)-3-[4-(Dimethyl­amino)­phen­yl]-1-(2-methyl-4-phenyl­quinolin-3-yl)prop-2-en-1-one 0.7-hydrate 
In the title compound, C27H24N2O·0.7H2O, the quinoline ring system is approximately planar, with a maximum deviation of 0.011 (1) Å, and forms dihedral angles of 74.70 (4) and 80.14 (4)° with the phenyl and benzene rings, respectively. In the crystal, the mol­ecules are linked to the water mol­ecules via inter­molecular O—H⋯N hydrogen bonds and further stabilized by C—H⋯π inter­actions involving the centroid of the benzene ring of the quinoline group. This benzene ring is observed to form a π–π inter­action with an adjacent pyridine ring [centroid–centroid distance = 3.7120 (6) Å].
doi:10.1107/S1600536811019088
PMCID: PMC3120557  PMID: 21754884
8.  1,1′-Bis(4-fluoro­phen­yl)-3,3′-diisobutyl-4,4′-diphen­oxy-1H,1′H-4,4′-bipyrazole-5,5′(4H,4′H)-dione 
In the title compound, C38H36F2N4O4, the pyrazole rings form dihedral angles of 50.02 (4) and 18.05 (4)° with their attached fluorobenzene rings, and make dihedral angles of 76.08 (4) and 73.54 (5)° with the aromatic ring of the attached phen­oxy group. In the crystal, the molecules are connected by weak C—H⋯π inter­actions.
doi:10.1107/S1600536811011664
PMCID: PMC3089260  PMID: 21754364
9.  (E)-1-(2-Methyl-4-phenyl­quinolin-3-yl)-3-phenyl­prop-2-en-1-one 
In the title compound, C25H19NO, the quinoline ring system is approximately planar, with a maximum deviation of 0.32 (1) Å, and forms dihedral angles of 80.74 (3) and 81.71 (4)° with the two phenyl rings. In the crystal. mol­ecules are stacked along the b axis by way of a C—H⋯π inter­action and a weak π–π inter­action between the pyridine and phenyl rings with a centroid–centroid distance of 3.6924 (5) Å.
doi:10.1107/S1600536811007057
PMCID: PMC3100028  PMID: 21754059
10.  1,3-Dimethyl-4-phenyl­sulfanyl-1H-pyrazol-5-ol 
In the title compound, C11H12N2OS, the pyrazole ring makes a dihedral angle of 85.40 (8)° with the phenyl ring. In the crystal, inter­molecular N—H⋯O and C—H⋯O hydrogen bonds link mol­ecules into a two-dimensional network parallel to the bc plane.
doi:10.1107/S1600536811004922
PMCID: PMC3052103  PMID: 21522387
11.  (2E)-1-(6-Chloro-2-methyl-4-phenyl­quinolin-3-yl)-3-(4-chloro­phen­yl)prop-2-en-1-one 
Two independent mol­ecules comprise the asymmetric unit of the title chalcone, C25H17Cl2NO, and while each has an E configuration about the ethyl­ene double bond, they differ in the relative orientations of the carbonyl and ethyl­ene double bonds within the prop-2-en-1-one residues, i.e. anti and syn. For each mol­ecule, the benzene [dihedral angles = 71.04 (9) and 73.34 (12)°] and prop-2-en-1-one [C—C—C—O = 91.2 (2) and −119.1 (3)°] substituents are twisted out of the plane of the quinoline moiety to which they are attached. The crystal structure is stabilized by C—H⋯π and π–π [Cg(quinoline)⋯Cg(quinoline) = 3.7809 (12) and 3.8446 (11) Å] inter­actions.
doi:10.1107/S1600536811004740
PMCID: PMC3052117  PMID: 21522380
12.  (E)-4-(1,3-Benzodioxol-5-yl)but-3-en-2-one 
In the title compound, C11H10O3, the benzodioxole ring adopts a flattened [puckering parameters: q 2 = 0.107 (2) Å, ϕ2 = 160 (1)°] envelope conformation with the methylene C atom as the flap. The crystal packing features chains, parallel to the c axis, composed of dimers connected by weak C—H–O hydrogen bonds and extending in layers in the bc plane.
doi:10.1107/S1600536811004077
PMCID: PMC3052036  PMID: 21522344
13.  3-Isobutyl-4-phenyl­sulfan­yl-1H-pyrazol-5-ol 
The asymmetric unit of the title compound, C13H16N2OS, contains two independent mol­ecules (A and B). The pyrazole ring [maximum deviations = 0.0049 (17) Å in mol­ecule A and 0.0112 (19) Å in mol­ecule B] makes a dihedral angle of 70.23 (11) and 73.18 (12)° with the phenyl ring in mol­ecules A and B, respectively. The isobutyl group in mol­ecule B is disordered over two sets of sites with a ratio of refined occupancies of 0.858 (5):0.142 (5). In the crystal, mol­ecules A and B are linked via a pair of inter­molecular N—H⋯O hydrogen bonds, generating an R 2 2(8) ring motif. These ring motifs are further linked into two-dimensional arrays parallel to the bc plane by inter­molecular N—H⋯O and weak C—H⋯S hydrogen bonds. The crystal is further stablized by weak π–π inter­actions [centroid–centroid distances = 3.5698 (13) and 3.5287 (12) Å].
doi:10.1107/S1600536811002170
PMCID: PMC3051470  PMID: 21523124
14.  5-Ethyl-2-(4-fluoro­phen­yl)-4-phen­oxy-1H-pyrazol-3(2H)-one 
In the title compound, C17H15FN2O2, the essentially planar pyrazole ring [maximum deviation = 0.026 (1) Å] makes dihedral angles of 72.06 (7) and 33.05 (7)°, with the phenyl and fluoro­benzene rings, respectively. The dihedral angle between the two six-membered rings is 87.88 (7)°. In the crystal, inter­molecular N—H⋯O and C—H⋯F hydrogen bonds link the mol­ecules into layers lying parallel to the bc plane.
doi:10.1107/S1600536811000754
PMCID: PMC3051690  PMID: 21523133
15.  1,1′-[4-(2,4-Dichloro­phen­yl)-2,6-di­methyl-1,4-di­hydro­pyridine-3,5-di­yl]diethanone 
In the title compound, C17H17Cl2NO2, the central 1,4-dihydro­pyridine ring adopts a flattened-boat conformation. The ethanone substituents of the dihydro­pyridine ring at positions 3 and 5 have synperiplanar (cis) or anti­periplanar (trans) conformations with respect to the adjacent C=C bonds in the dihydro­pyridine ring. The 2,4-dichloro­phenyl ring is almost planar [r.m.s. deviation = 0.0045 (1) Å] and almost perpendicular [89.27 (3)°] to the mean plane of the dihydro­pyridine ring. In the crystal, an N—H⋯O hydrogen bond links mol­ecules into a zigzag chain along the ac diagonal. C—H⋯Cl contacts form centrosymmetric dimers and additional weak C—H⋯O contacts further consolidate the packing.
doi:10.1107/S1600536810052839
PMCID: PMC3051630  PMID: 21523057
16.  5-Ethyl-4-phenyl-1H-pyrazol-3(2H)-one 
The asymmetric unit of the title compound, C11H12N2O, consists of two crystallographically independent mol­ecules (A and B) with similar geometries. Both mol­ecules exist in a keto form, the C=O bond length being 1.286 (2) Å in A and 1.283 (2) Å in B. The dihedral angles between the pyrazole ring and the attached phenyl ring are 43.28 (12) and 46.88 (11)°, respectively, for A and B. The ethyl unit in mol­ecule B is disordered over two positions with a site-occupancy ratio of 0.508 (5):0.492 (5). In the crystal, each of the independent mol­ecules forms a centrosymmetric dimer with an R 2 2(8) ring motif through a pair of N—H⋯O hydrogen bonds. These dimers are further connected into a three-dimensional network by inter­molecular N—H⋯O and C—H⋯O hydrogen bonds. Inter­molecular C—H⋯π inter­actions are also present.
doi:10.1107/S1600536811001589
PMCID: PMC3051742  PMID: 21523076
17.  4-Methyl-5-phenyl-1H-pyrazol-3(2H)-one 
The asymmetric unit of the title compound, C10H10N2O, contains two crystallographically independent mol­ecules with similar geometries, which exist in the keto form. The C=O bond lengths are 1.2878 (12) Å in mol­ecule A and 1.2890 (12) Å in mol­ecule B, indicating that the compound undergoes enol-to-keto tautomerism during the crystallization process. In mol­ecule A, the pyrazole ring is approximately planar [maximum deviation = 0.007 (1) Å] and forms a dihedral angle of 36.67 (6)° with the attached phenyl ring. In mol­ecule B, the dihedral angle formed between the pyrazole ring [maximum deviation = 0.017 (1) Å] and the phenyl ring is 41.19 (6)°. In the crystal, inter­molecular N—H⋯O hydrogen bonds link neighbouring mol­ecules into dimers generating R 2 2(8) ring motifs. These dimers are linked into ribbons along [101] via inter­molecular N—H⋯O hydrogen bonds, forming R 4 2(10) ring motifs.
doi:10.1107/S160053681005213X
PMCID: PMC3050219  PMID: 21522659
18.  4a-Hy­droxy-9-(2-meth­oxy­phen­yl)-4,4a,5,6,7,8,9,9a-octa­hydro-3H-xanthene-1,8(2H)-dione 
In the title compound, C20H22O5, an S(6) ring motif is formed by an intra­molecular C—H⋯O hydrogen bond, which contributes to the stabilization of the mol­ecule. In the xanthene system, the cyclo­hexane ring adopts a chair conformation, the cyclo­hexene ring adopts a half-boat conformation and the tetra­hydro­pyran ring adopts a half-chair conformation. The mean plane of the four essentially planar atoms of the tetra­hydro­pyran ring [r.m.s deviation = 0.092 (1) Å] forms a dihedral angle of 64.13 (6)° with the mean plane of the meth­oxy­phenyl group. In the crystal, inter­molecular O—H⋯O and weak C—H⋯O hydrogen bonds link mol­ecules into chains along the a axis, which are further stabilized by C—H⋯π inter­actions.
doi:10.1107/S1600536810050191
PMCID: PMC3050262  PMID: 21522746
19.  (2E)-3-(4-Eth­oxy­phen­yl)-1-(2-methyl-4-phenyl­quinolin-3-yl)prop-2-en-1-one monohydrate 
The title hydrate, C27H23NO2·H2O, features an almost planar quinoline residue (r.m.s. deviation = 0.015 Å) with the benzene [dihedral angle = 63.80 (7) °] and chalcone [C—C—C—O torsion angle = −103.38 (18)°] substituents twisted significantly out of its plane. The configuration about the C=C bond [1.340 (2) Å] is E. In the crystal, mol­ecules related by the 21 symmetry operation are linked along the b axis via water mol­ecules that form O—H⋯Oc and O—H⋯Nq hydrogen bonds (c = carbonyl and q = quinoline). A C—H⋯O inter­action also occurs.
doi:10.1107/S1600536810048026
PMCID: PMC3011764  PMID: 21589564
20.  3-(2,5-Dimethyl­furan-3-yl)-1H-pyrazol-5-ol–ethyl 3-(propan-2-yl­idene)carbazate (1/1). Corrigendum 
Corrigendum to Acta Cryst. (2010), E66, o3020–o3021.
The address of three of the authors in the paper by Shahani et al. [Acta Cryst. (2010), E66, o3020–o3021] is corrected.
doi:10.1107/S1600536810047859
PMCID: PMC3011539  PMID: 21589200
21.  1-{[5-(4-Chloro­phen­yl)-1-(4-fluoro­phen­yl)-1H-pyrazol-3-yl]carbon­yl]}piperidin-4-one 
In the title compound, C21H17ClFN3O2, the 1H-pyrazole ring makes dihedral angles of 36.73 (7), 18.73 (7) and 60.88 (8)°, respectively, with the mean planes of the chloro­phenyl, 4-oxo­piperidine and fluoro­phenyl rings. The mol­ecular structure is stabilized by an intra­molecular C—H⋯N hydrogen bond, which forms an S(6) ring motif. In the crystal, inter­molecular C—H⋯O hydrogen bonds link mol­ecules into chains along [101]. In addition, inter­molecular C—H⋯F hydrogen bonds with an R 2 1(7) ring motif connect neighbouring chains into layers parallel to the ac plane.
doi:10.1107/S1600536810047215
PMCID: PMC3011612  PMID: 21589523
22.  5-Isobutyl-4-phenyl­sulfonyl-1H-pyrazol-3(2H)-one 
The title compound, C13H16N2O3S, consists of two crystallographically independent mol­ecules with similar geometries and exists in a keto form, the C=O bond lengths being 1.267 (2) and 1.254 (2) Å. In both mol­ecules, the pyrazole rings are approximately planar, with maximum deviations of 0.017 (2) and 0.010 (2) Å, and the dihedral angles between the pyrazole and phenyl rings are 83.63 (11) and 70.07 (12)°. In one mol­ecule, an intra­molecular C—H⋯O hydrogen bond with an S(6) ring motif is observed. In the crystal, inter­molecular N—H⋯O and C—H⋯O hydrogen bonds link the mol­ecules into two-dimensional networks parallel to the ab plane.
doi:10.1107/S1600536810044181
PMCID: PMC3011737  PMID: 21589363
23.  3-(2,5-Dimethyl­furan-3-yl)-1H-pyrazol-5-ol–ethyl 3-(propan-2-yl­idene)carbazate (1/1) 
In the title 1:1 adduct, C6H12N2O2·C9H10N2O2, the maximum deviations from the 1H-pyrazole-5-ol and furan rings are 0.014 (1) and 0.003 (1) Å, respectively. The dihedral angle formed between the 1H-pyrazol-5-ol and 2,5-dimethyl­furan rings is 21.07 (5)°. In the crystal, pairs of inter­molecular O—H⋯N hydrogen bonds form inversion dimers of the 3-(2,5-dimethyl­furan-3-yl)-1H-pyrazol-5-ol species, generating R 2 2(8) ring motifs. Mol­ecules are further linked by inter­molecular N—H⋯O, N—H⋯N and C—H⋯O hydrogen bonds to form ribbons along the [010] direction containing bifurcated R 1 2(5) and R 2 1(7) ring motifs. Further stablization of the packing is provided by weak π–π [centroid–centroid distance = 3.5686 (15) Å] and C—H⋯π inter­actions.
doi:10.1107/S1600536810043886
PMCID: PMC3009126  PMID: 21589178
24.  4,5,6,7,8,9-Hexahydro-2H-cyclo­octa[c]pyrazol-1-ium-3-olate 
The title compound, C9H14N2O, exists in the zwitterionic form in the crystal. The cyclo­octane ring adopts a twisted boat-chair conformation. In the crystal, inter­molecular N—H⋯O hydrogen bonds link the mol­ecules into sheets lying parallel to bc. The structure is also stabilized by π–π inter­actions, with a centroid-to-centroid distance of 3.5684 (8) Å.
doi:10.1107/S1600536810043904
PMCID: PMC3009207  PMID: 21589177
25.  Ethyl 2-[5-(4-chloro­phen­yl)-1-(4-fluoro­phen­yl)-1H-pyrazol-3-yl]-4-methyl­thia­zole-5-carboxyl­ate 
In the title compound, C22H17ClFN3O2S, the pyrazole ring is approximately planar with a maximum deviation of 0.001 (4) Å and makes dihedral angles of 4.95 (19), 35.78 (18) and 54.73 (18)° with the thia­zole, fluoro­benzene and chloro­benzene rings, respectively. In the crystal, inter­molecular C—H⋯O hydrogen bonds link the mol­ecules into chains along the a axis.
doi:10.1107/S1600536810042066
PMCID: PMC3009042  PMID: 21589099

Results 1-25 (85)