PMCC PMCC

Search tips
Search criteria

Advanced
Results 1-25 (107)
 

Clipboard (0)
None

Select a Filter Below

Journals
Year of Publication
Document Types
1.  3-Isopropyl-1-{2-[(1-methyl-1H-tetra­zol-5-yl)sulfan­yl]acet­yl}-2,6-di­phenyl­piperidin-4-one hemihydrate 
In the title compound, C24H27N5O2S·0.5H2O, the piperidine ring adopts a distorted boat conformation. The phenyl rings subtend dihedral angles of 69.7 (1) and 88.7 (1)° with the best plane through the piperidine moiety. In the crystal, symmetry-related mol­ecules are linked through a network of C—H⋯O and C—H⋯N inter­actions, the former connecting them into zigzag chains along the c-axis direction and the latter forming an R 2 2(4)motif. The dimer formation (C—H⋯N) and the repetition of symmetry-related molecules (C—H⋯O) along the b-axis direction stabilize the packing mode. The water mol­ecule is located on a twofold rotation axis.
doi:10.1107/S1600536813026500
PMCID: PMC3884276  PMID: 24454052
2.  Structural studies of haemoglobin from pisces species shortfin mako shark (Isurus oxyrinchus) at 1.9 Å resolution 
Journal of Synchrotron Radiation  2013;20(Pt 6):843-847.
Shortfin mako shark haemoglobin adopts an unliganded deoxy T state conformation, which is shown from the quaternary structural features, interface interactions and heme binding sites of different subunits of haemoglobin with high-resolution X-ray data.
Haemoglobin (Hb) is a tetrameric iron-containing protein that carries oxygen from the lungs to tissues and carbon dioxide from tissues back to the lungs. Pisces are the advanced aquatic vertebrates capable of surviving at wide depth ranges. The shortfin mako shark (SMS) is the pelagic, largest, fastest and most sophisticated species of the shark kingdom with well developed eyes. Mostly the pisces species are cold blooded in nature. Distinctly, the SMSs are warm-blooded animals with an advanced circulatory system. SMSs are capable of maintaining elevated muscle temperatures up to 33 K above the ambient water temperatures at a depth of 150–500 m. SMSs have a diverged air-breathing mechanism compared with other vertebrates. The haemoglobin molecule consists of four polypeptide chains, namely two α chains, each with 140 amino acids and two β chains each having 136 amino acids. The SMS Hb was found to crystallize in monoclinic space group P21 using the hanging-drop vapour-diffusion method at room temperature. The crystal packing parameters for the SMS Hb structure contain one whole biological molecule in the asymmetric unit with a solvent content of 47%. The SMS Hb quaternary structural features interface–interface interactions and heme binding sites are discussed with different state Hbs and the results reveal that SMS Hb adopts an unliganded deoxy T state conformation.
doi:10.1107/S0909049513021572
PMCID: PMC3795541  PMID: 24121325
haemoglobin; shark; monoclinic; oxygen transport; crystal structure; heme; tetramer
3.  3-Ethyl-cis-2,6-di­phenyl­piperidine 
In the title compound, C19H23N, the piperidine ring adopts a chair conformation. The phenyl rings at the 2,6-positions of the piperidine ring occupy equatorial orientations. The crystal structure features C—H⋯π inter­actions.
doi:10.1107/S1600536813021417
PMCID: PMC3884463  PMID: 24427069
4.  r-2,c-6-Di­phenyl­piperidine 
In the title compound, C17H19N, the piperidine ring adopts a chair conformation. The phenyl rings substituted at the 2- and 6-positions of the piperidine ring subtend dihedral angles of 81.04 (7) and 81.10 (7)° with the best plane of the piperidine ring. The crystal packing features C—H⋯π inter­actions.
doi:10.1107/S1600536813020382
PMCID: PMC3884494  PMID: 24427016
5.  1-Di­chloro­acetyl-t-3-isopropyl-r-2,c-6-di­phenyl­piperidin-4-one 
In the title compound, C22H23Cl2NO2, the piperidine ring adopts a twist-boat conformation. The phenyl rings substituted at the 2- and 6-positions of the piperidine ring subtend dihedral angles of 60.6 (2) and 84.2 (1)°, respectively, with the mean plane of the piperidine ring. In the crystal, mol­ecules are linked by C—H⋯O inter­actions into zigzag chains running along the c-axis direction.
doi:10.1107/S1600536813019582
PMCID: PMC3793827  PMID: 24109414
6.  Ethyl 3-(4-chloro­phen­yl)-2-phenyl-3-(4-phenyl-1,2,3-selena­diazol-5-yl)propano­ate 
In the title compound, C25H21ClN2O2Se, the selena­diazole ring is almost planar [maximum deviation = 0.004 (2) Å], and the adjacent benzene ring is twisted by 50.6 (1)° with respect to this ring.
doi:10.1107/S1600536813017790
PMCID: PMC3793742  PMID: 24109329
7.  4-(2-Hy­droxy­phen­yl)-3,5-di­thia­hepta­ne­dioic acid 
In the crystal of the title compound, C11H12O5S2, mol­ecules are linked by O—H⋯O hydrogen bonds and C—H⋯O inter­actions, forming a three-dimensional network.
doi:10.1107/S1600536813012737
PMCID: PMC3685050  PMID: 23795069
8.  3,5-Dimethyl-1-{2-[(5-methyl-1,3,4-thia­diazol-2-yl)sulfan­yl]acet­yl}-2,6-diphenylpiperidin-4-one 
In the title compound, C24H25N3O2S2, the piperidine ring adopts a distorted boat conformation. The phenyl rings subtend angles of 75.6 (1)° and 86.3 (1)° with the mean plane of the piperidine ring. In the crystal, mol­ecules are linked through a network C—H⋯N hydrogen bonds, forming zigzag chains along [100]. The thia­diazol ring methyl group is disordered over two positions with an occupancy ratio of 0.69 (4):0.31 (4).
doi:10.1107/S1600536813012014
PMCID: PMC3684930  PMID: 23795032
9.  2-Chloro-1-(2,4,4-trimethyl-2,3,4,5-tetra­hydro-1H-1,5-benzodiazepin-1-yl)ethanone 
In the title compound, C14H19ClN2O, the diazepine ring adopts a boat conformation. The Cl atom of the chloro­acetyl group is trans to the N atom of the diazepine ring. In the crystal, the mol­ecules form chains running along the diagonal of the ac plane through N—H⋯O hydrogen bonds.
doi:10.1107/S1600536813012324
PMCID: PMC3685033  PMID: 23795052
10.  1-(2,2-Di­chloro­acet­yl)-3-ethyl-2,6-di­phenyl­piperidin-4-one 
The asymmetric unit of the title compound, C21H21Cl2NO2, contains two independent mol­ecules that show similar geometrical features. The piperidine ring adopts a distorted boat conformation. The phenyl rings substituted at the 2- and 6-positions of the piperidine ring are oriented at angles of 65.4 (1) [64.7 (2)°] and 89.2 (1)° [86.3 (2)°] with respect to the least-squares plane of the piperidine ring. In the crystal, adjacent mol­ecules are linked by a network of C—H⋯O inter­actions, forming a C(6) chain along the c-axis direction.
doi:10.1107/S1600536813010957
PMCID: PMC3648321  PMID: 23723941
11.  1-Dichloro­acetyl-t-3,t-5-dimethyl-r-2,c-6-diphenyl­piperidin-4-one 
In the title compound, C21H21Cl2NO2, the piperidine ring adopts a distorted boat conformation. The phenyl rings substituted at the 2- and 6-positions of the piperidine ring subtend angles of 87.9 (7) and 70.8 (9)°, respectively, with the best plane through the piperidine ring. In the crystal, mol­ecules are connected by C—H⋯O and C—H⋯Cl inter­actions into layers in the ab plane.
doi:10.1107/S1600536813007927
PMCID: PMC3629647  PMID: 23634134
12.  2-Amino-6-methyl­pyridinium 4-hy­droxy­benzoate 
In the title mol­ecular salt, C6H9N2 +·C7H5O3 −, the dihedral angle between the benzene ring and the CO2 group in the anion is 6.1 (2)°. In the crystal, the cation and anion are linked by N—H⋯O and C—H⋯O hydrogen bonds, and the anions are connected by O—H⋯O hydrogen bonds, forming a three-dimensional network.
doi:10.1107/S1600536813007939
PMCID: PMC3629648  PMID: 23634135
13.  5-[1-(4-Methyl­phen­yl)-2-nitro­but­yl]-4-phenyl-1,2,3-selenadiazole 
In the title compound, C19H19N3O2Se, the selenadiazole ring is roughly planar [maximum deviation 0.033 (6) Å]. The attached phenyl ring is twisted away at an angle of 47.5 (1)°. The butyl group is in an extended conformation [C—C—C—C torsion angle = 174.7 (2)°]. In the crystal, C—H⋯O inter­actions form C(10) chains running aling the c-axis direction.
doi:10.1107/S1600536813004662
PMCID: PMC3588474  PMID: 23476601
14.  2-Amino-5-chloro­pyridinium 4-amino­benzoate 
In the title molecular salt, C5H6ClN2 +·C7H6NO2 −, the cations and anions are connected by cation-to-anion and anion-to-anion N—H⋯O hydrogen bonds into a three-dimensional network. The dihedral angle between the ring and the CO2 group in the anion is 7.14 (7)°.
doi:10.1107/S1600536812043085
PMCID: PMC3515278  PMID: 23284498
15.  3-Isopropyl-2,6-bis­(4-meth­oxy­phen­yl)­piperidin-4-one 
In the title compound, C22H27NO3, the piperidine ring adopts a slightly distorted chair conformation. The dihedral angle between the two aromatic rings is 60.4 (1)°. In the crystal, the amino group forms a rather long N—H⋯O contact to a methoxy O atom. There are also C—H⋯O interactions present.
doi:10.1107/S1600536812030966
PMCID: PMC3414364  PMID: 22904897
16.  Ethyl 3-(4-meth­oxy­phen­yl)-2-phenyl-3-(4-phenyl-1,2,3-selenadiazol-5-yl)propano­ate 
In the title compound, C26H24N2O3Se, the selenadiazole ring is planar [maximum deviation = 0.002 (2) Å]. The dihedral angle between the selenadiazole ring and the attached phenyl ring is 49.00 (13)°. The crystal structure is stabilized by inter­molecular C—H⋯N and C—H⋯π inter­actions.
doi:10.1107/S1600536812028322
PMCID: PMC3414282  PMID: 22904815
17.  5-[1-(4-Meth­oxy­phen­yl)-2-nitro­but­yl]-4-phenyl-1,2,3-selenadiazole 
In the title compound, C19H19N3O3Se, the selenadiazole ring is essentially planar (r.m.s. deviation = 0.001 Å). The heterocyclic ring makes dihedral angles of 50.2 (2) and 76.3 (9)°, respectively, with the meth­oxy­phenyl and phenyl rings.
doi:10.1107/S1600536812020752
PMCID: PMC3379363  PMID: 22719561
18.  1-Formyl-c-3,t-3-dimethyl-r-2,c-6-di­phenyl­piperidin-4-one 
In the title compound, C20H21NO2, the piperidine ring adopts a distorted boat conformation. The phenyl rings substituted at the 2- and 6-positions of the piperidine ring subtend angles of 86.0 (1) and 67.3 (1)° with the mean plane of the piperidine ring (all six non-H atoms). The crystal packing features C—H⋯O inter­actions.
doi:10.1107/S1600536812007015
PMCID: PMC3297920  PMID: 22412723
19.  5-(2-Nitro-1-phenyl­but­yl)-4-phenyl-1,2,3-selenadiazole 
In the title compound, C18H17N3O2Se, the selenadiazole ring is planar [maximum deviation = 0.012 (2) Å for the ring C atom bearing the phenyl substituent]. The dihedral angle between the selenadiazole ring and the attached benzene ring is 46.5 (1)°. There is one short intra­molecular C—H⋯Se contact.
doi:10.1107/S1600536812007027
PMCID: PMC3297921  PMID: 22412724
20.  Ethyl 2-phenyl-3-(4-phenyl-1,2,3-selenadiazol-5-yl)-3-p-tolyl­propano­ate 
In the title compound, C26H24N2O2Se, the selenadiazole ring is essentially planar [maximum deviation = 0.004 (3) Å]. The dihedral angle between the selenadiazole ring and the attached benzene ring is 50.17 (1)°. The crystal packing is stabilized by inter­molecular C—H⋯N inter­actions.
doi:10.1107/S1600536811056017
PMCID: PMC3275202  PMID: 22347058
21.  2-(6-Chloro-2,3,4,9-tetra­hydro-1H-carbazol-1-yl­idene)propane­dinitrile 
The mol­ecular conformation of the title compound, C15H10ClN3, is stabilized by an intra­molecular N—H⋯N hydrogen bond with an S(7) ring motif. The crystal packing is controlled by N—H⋯N and C—H⋯N inter­molecular inter­actions. One of the methyl­ene groups of the cyclo­hexene ring is disordered over two positions with refined occupancies of 0.457 (12) and 0.543 (12).
doi:10.1107/S1600536811046575
PMCID: PMC3238926  PMID: 22199775
22.  6-Bromo-2-(3-phenyl­allyl­idene)-2,3,4,9-tetra­hydro-1H-carbazol-1-one 
Mol­ecules of the title compound, C21H16BrNO, are linked through pairs of N—H⋯O inter­molecular hydrogen bonds into centrosymmetric R 2 2(10) dimers. One of the C atoms of the cyclohex-2-enone ring is disordered with refined occupancies of 0.61 (2) and 0.39 (2).
doi:10.1107/S1600536811046563
PMCID: PMC3238927  PMID: 22199776
23.  2-(6-Methyl-2,3,4,9-tetra­hydro-1H-carbazol-1-yl­idene)propane­dinitrile 
In the title compound, C16H13N3, the cyclo­hexene ring adopts a sofa conformation. An intra­molecular N—H⋯N hydrogen bond generates an S(7) ring motif. In the crystal, the mol­ecules are linked by pairs of N—H⋯N inter­actions, forming centrosymmetric dimers with an R 2 2(14) motif.
doi:10.1107/S160053681104654X
PMCID: PMC3238928  PMID: 22199777
24.  6-Bromo-2-[(E)-thio­phen-2-yl­methyl­idene]-2,3,4,9-tetra­hydro-1H-carbazol-1-one 
In the title compound, C17H12BrNOS, the cyclo­hexene ring deviates only slightly from planarity (r.m.s. deviation for non-H atoms = 0.047 Å). In the crystal, the mol­ecules are linked into centro­symmetric R 2 2(10) dimers via pairs of N—H⋯O hydrogen bonds. The thio­phene ring is disordered over two positions rotated by 180° and with a site-occupation factor of 0.843 (4) for the major occupied site.
doi:10.1107/S1600536811046551
PMCID: PMC3238929  PMID: 22199778
25.  N′-[(E)-2-Chloro­benzyl­idene]-2-[(1,3,4-thia­diazol-2-yl)sulfan­yl]acetohydrazide 
In the title compound, C11H9ClN4OS2, the thia­diazole and chloro­phenyl rings are oriented at an angle of 43.1 (1)°. The sum of the bond angles around the amide N atom (359.8°) of the acetohydrazide group is in accordance with a model of sp2 hybridization. In the crystal, inversion dimers linked by pairs of N—H⋯O hydrogen bonds generate R 2 2(8) loops. Weak C—H⋯π inter­actions also occur.
doi:10.1107/S1600536811035549
PMCID: PMC3201361  PMID: 22058758

Results 1-25 (107)