Information card for entry 2219800

Structure parameters

• Chemical name: Ethyl 4'-ethenyl-2'-oxo-4-phenyl-2-(3,4,5-trimethoxyphenyl)spiro[pyrrolidine-3,3'-indoline]-5-carboxylate monohydrate
• Formula: C31 H34 N2 O7
• Calculated formula: C31 H34 N2 O7
• SMILES: CCOC(=O)[C@H]1N[C@H]([C@]2([C@H]1c1ccccc1)C(=O)Nc1c2c(C=C)ccc1)c1cc(OC)c(c(c1)OC)OC.O.CCOC(=O)[C@@H]1N[C@@H]([C@@]2([C@@H]1c1ccccc1)C(=O)Nc1c2c(C=C)ccc1)c1cc(OC)c(c(c1)OC)OC.O
• Title of publication: Ethyl 4'-ethenyl-2'-oxo-4-phenyl-2-(3,4,5-trimethoxyphenyl)spiro[pyrrolidine-3,3'-indoline]-5-carboxylate monohydrate
• Authors of publication: Sathyanarayanan, M.; Ramesh, P.; Murugan, Ramalingam; Narayanan, S. Sriman; Ponnuswamy, M. N.
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2008
• Journal volume: 64
• Journal issue: 11
• Pages of publication: o2052 - o2053
• a: 38.8029 ± 0.001 Å
• b: 38.8029 ± 0.001 Å
• c: 11.0307 ± 0.0003 Å
• α: 90°
• β: 90°
• γ: 120°
• Cell volume: 14383.4 ± 0.7 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 4
• Space group number: 148
• Hermann-Mauguin space group symbol: R -3 :H
• Hall space group symbol: -R 3
• Residual factor for all reflections: 0.075
• Residual factor for significantly intense reflections: 0.046
• Weighted residual factors for significantly intense reflections: 0.114
• Weighted residual factors for all reflections included in the refinement: 0.1415
• Goodness-of-fit parameter for all reflections included in the refinement: 1.047
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: Yes