Information card for entry 2238353

Structure parameters

• Chemical name: 1''-Allyl-5''-(4-methoxybenzylidene)-7'-(4-methoxyphenyl)-1',3',5',6',7',7a'-hexahydrodispiro[acenaphthylene-1,5'-pyrrolo[1,2-<i>c</i>][1,3]thiazole-6',3''-piperidine]-2,4''(1<i>H</i>)-dione
• Formula: C39 H36 N2 O4 S
• Calculated formula: C39 H36 N2 O4 S
• SMILES: C1C(=C\c2ccc(cc2)OC)/C(=O)[C@@]2(CN1CC=C)[C@@H]([C@H]1CSCN1[C@@]12C(=O)c2c3c1cccc3ccc2)c1ccc(cc1)OC.C1C(=C\c2ccc(cc2)OC)/C(=O)[C@]2(CN1CC=C)[C@H]([C@@H]1CSCN1[C@]12C(=O)c2c3c1cccc3ccc2)c1ccc(cc1)OC
• Title of publication: 1''-Allyl-5''-(4-methoxybenzylidene)-7'-(4-methoxyphenyl)-1',3',5',6',7',7a'-hexahydrodispiro[acenaphthylene-1,5'-pyrrolo[1,2-<i>c</i>][1,3]thiazole-6',3''-piperidine]-2,4''(1<i>H</i>)-dione
• Authors of publication: Almansour, Abulrahman I.; Suresh Kumar, Raju; Arumugam, Natarajan; Nagalakshmi, R. A.; Suresh, J.
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2013
• Journal volume: 69
• Journal issue: 8
• Pages of publication: o1345 - o1346
• a: 11.3956 ± 0.0007 Å
• b: 20.1346 ± 0.0012 Å
• c: 14.386 ± 0.0008 Å
• α: 90°
• β: 103.153 ± 0.001°
• γ: 90°
• Cell volume: 3214.2 ± 0.3 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.048
• Residual factor for significantly intense reflections: 0.037
• Weighted residual factors for significantly intense reflections: 0.0968
• Weighted residual factors for all reflections included in the refinement: 0.1039
• Goodness-of-fit parameter for all reflections included in the refinement: 1.073
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No