Information card for entry 2237296

Structure parameters

• Chemical name: (4<i>R</i>*,4a<i>R</i>*,7a<i>S</i>*)-5-Oxo-6-phenyl-4a,5,6,7,7a,8-hexahydro-4<i>H</i>-furo[2,3-<i>f</i>]isoindole-4-carboxylic acid
• Formula: C17 H15 N O4
• Calculated formula: C17 H15 N O4
• SMILES: o1ccc2c1C[C@H]1[C@H]([C@H]2C(=O)O)C(=O)N(c2ccccc2)C1.o1ccc2c1C[C@@H]1[C@@H]([C@@H]2C(=O)O)C(=O)N(c2ccccc2)C1
• Title of publication: (4<i>R</i>*,4a<i>R</i>*,7a<i>S</i>*)-5-Oxo-6-phenyl-4a,5,6,7,7a,8-hexahydro-4<i>H</i>-furo[2,3-<i>f</i>]isoindole-4-carboxylic acid
• Authors of publication: Horak, Yuriy I.; Lytvyn, Roman Z.; Zubkov, Fedor I.; Nikitina, Eugeniya V.; Homza, Yuriy V.; Lis, Tadeusz; Kinzhybalo, Vasyl; Obushak, Mykola D.
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2013
• Journal volume: 69
• Journal issue: 2
• Pages of publication: o273 - o274
• a: 12.107 ± 0.004 Å
• b: 16.945 ± 0.005 Å
• c: 27.37 ± 0.009 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 5615 ± 3 ų
• Cell temperature: 120 ± 2 K
• Ambient diffraction temperature: 120 ± 2 K
• Number of distinct elements: 4
• Space group number: 61
• Hermann-Mauguin space group symbol: P b c a
• Hall space group symbol: -P 2ac 2ab
• Residual factor for all reflections: 0.0658
• Residual factor for significantly intense reflections: 0.044
• Weighted residual factors for significantly intense reflections: 0.1192
• Weighted residual factors for all reflections included in the refinement: 0.1272
• Goodness-of-fit parameter for all reflections included in the refinement: 1.029
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes