Information card for entry 2211320

Structure parameters

• Chemical name: 1-N-methyl-spiro[2.3']oxindole-spiro[3.2'']-5''-phenyl- 5'',6'',7'',8'',9'',10'',11''-heptahydrocycloocteno[1,2-d]thiazolo[3,2-a] pyrimidin-3''-one-4-(p-methyl)phenyl-pyrrolidine
• Formula: C36 H36 N4 O2 S
• Calculated formula: C36 H36 N4 O2 S
• SMILES: [C@]12([C@]3([C@@H](CN2C)c2ccc(cc2)C)C(=O)N2[C@@H](c4ccccc4)C4=C(CCCCCC4)N=C2S3)C(=O)Nc2ccccc12.[C@@]12([C@@]3([C@H](CN2C)c2ccc(cc2)C)C(=O)N2[C@H](c4ccccc4)C4=C(CCCCCC4)N=C2S3)C(=O)Nc2ccccc12
• Title of publication: 1'-Methyl-5-diphenyl-4'-<i>p</i>-tolyl-5,6,7,8,9,10-hexahydro-1,3-cyclooctapyrimidino[2,3-<i>b</i>]thiazole-2-spiro-3'-pyrrolidine-2'-spiro-3''-1<i>H</i>-indole-2'',3(2<i>H</i>,3''<i>H</i>)-dione
• Authors of publication: D. Gayathri; D. Velmurugan; K. Ravikumar; M. Poornachandran; R. Raghunathan
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2006
• Journal volume: 62
• Journal issue: 12
• Pages of publication: o5661 - o5663
• a: 11.3531 ± 0.0008 Å
• b: 12.1973 ± 0.0009 Å
• c: 13.2117 ± 0.0009 Å
• α: 94.181 ± 0.001°
• β: 111.683 ± 0.001°
• γ: 111.377 ± 0.001°
• Cell volume: 1536.88 ± 0.19 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0416
• Residual factor for significantly intense reflections: 0.0368
• Weighted residual factors for significantly intense reflections: 0.1004
• Weighted residual factors for all reflections included in the refinement: 0.1043
• Goodness-of-fit parameter for all reflections included in the refinement: 1.031
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes