Information card for entry 2238355

Structure parameters

• Chemical name: 5''-(4-Nitrobenzylidene)-7'-(4-nitrophenyl)-1''-methyl-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 including an unknown solvate
• Formula: C35 H28 N4 O6 S
• Calculated formula: C35 H28 N4 O6 S
• SMILES: CN1C/C(=C\c2ccc(cc2)N(=O)=O)C(=O)[C@@]2(C1)[C@@H]([C@H]1CSCN1[C@@]12C(=O)c2cccc3c2c1ccc3)c1ccc(cc1)N(=O)=O.CN1CC(=C\c2ccc(cc2)N(=O)=O)/C(=O)[C@]2(C1)[C@H]([C@@H]1CSCN1[C@]12C(=O)c2cccc3c2c1ccc3)c1ccc(cc1)N(=O)=O
• Title of publication: 5''-(4-Nitrobenzylidene)-7'-(4-nitrophenyl)-1''-methyl-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 including an unknown solvate
• Authors of publication: Vishnupriya, R.; Suresh, J.; Sivakumar, S.; Kumar, R. Ranjith.; Lakshman, P. L. Nilantha
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2013
• Journal volume: 69
• Journal issue: 8
• Pages of publication: o1208 - o1209
• a: 11.124 ± 0.0005 Å
• b: 12.6825 ± 0.0005 Å
• c: 25.8778 ± 0.0011 Å
• α: 89.823 ± 0.004°
• β: 81.185 ± 0.002°
• γ: 88.305 ± 0.003°
• Cell volume: 3606.1 ± 0.3 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: 0.0905
• Residual factor for significantly intense reflections: 0.0499
• Weighted residual factors for significantly intense reflections: 0.1302
• Weighted residual factors for all reflections included in the refinement: 0.1429
• Goodness-of-fit parameter for all reflections included in the refinement: 1.023
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes