Information card for entry 2237780

Structure parameters

• Chemical name: Ethyl 1''-benzyl-2''-oxo-2',3',5',6',7',7a'-hexahydro-1'<i>H</i>-dispiro[indeno[1,2-<i>b</i>]quinoxaline-11,2'-pyrrolizine-3',3''-indoline]-1'-carboxylate monohydrate
• Formula: C38 H34 N4 O4
• Calculated formula: C38 H34 N4 O4
• SMILES: c12ccccc1nc1c([C@]3(c4c1cccc4)[C@]1(C(=O)N(c4c1cccc4)Cc1ccccc1)N1[C@@H]([C@H]3C(=O)OCC)CCC1)n2.O.c12ccccc1nc1c([C@@]3(c4c1cccc4)[C@@]1(C(=O)N(c4c1cccc4)Cc1ccccc1)N1[C@H]([C@@H]3C(=O)OCC)CCC1)n2.O
• Title of publication: Ethyl 1''-benzyl-2''-oxo-2',3',5',6',7',7a'-hexahydro-1'<i>H</i>-dispiro[indeno[1,2-<i>b</i>]quinoxaline-11,2'-pyrrolizine-3',3''-indoline]-1'-carboxylate monohydrate
• Authors of publication: Kannan, Piskala Subburaman; Lanka, Srinu; Thennarasu, Sathiah; Vimala, Gopal; SubbiahPandi, Arunachalathevar
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2013
• Journal volume: 69
• Journal issue: 6
• Pages of publication: o854 - o855
• a: 11.0527 ± 0.0003 Å
• b: 11.5834 ± 0.0003 Å
• c: 12.2015 ± 0.0003 Å
• α: 97.37 ± 0.001°
• β: 92.037 ± 0.001°
• γ: 96.81 ± 0.001°
• Cell volume: 1536.25 ± 0.07 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 4
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0463
• Residual factor for significantly intense reflections: 0.0404
• Weighted residual factors for significantly intense reflections: 0.1081
• Weighted residual factors for all reflections included in the refinement: 0.1143
• Goodness-of-fit parameter for all reflections included in the refinement: 1.016
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes