Information card for entry 1520158

Structure parameters

• Formula: C23 H20 N2 O6
• Calculated formula: C23 H20 N2 O6
• SMILES: C1(=O)[C@@H]2[C@H](C(=O)N1c1ccccc1)[C@@]1(C)N(C(=O)[C@]2(C(=O)OC)O1)Cc1ccccc1.C1(=O)[C@H]2[C@@H](C(=O)N1c1ccccc1)[C@]1(C)N(C(=O)[C@@]2(C(=O)OC)O1)Cc1ccccc1
• Title of publication: C23H20N2O6
• Authors of publication: McDonald, E.; Horton, Peter N.; Hursthouse, Michael B.
• Journal of publication: Crystal Structure Report Archive
• Year of publication: 2008
• Pages of publication: 595
• a: 21.5955 ± 0.0007 Å
• b: 9.5241 ± 0.0003 Å
• c: 30.6167 ± 0.001 Å
• α: 90°
• β: 107.431 ± 0.001°
• γ: 90°
• Cell volume: 6008 ± 0.3 ų
• Cell temperature: 120 ± 2 K
• Ambient diffraction temperature: 120 ± 2 K
• Number of distinct elements: 4
• 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: 0.1262
• Residual factor for significantly intense reflections: 0.0795
• Weighted residual factors for significantly intense reflections: 0.1414
• Weighted residual factors for all reflections included in the refinement: 0.1653
• Goodness-of-fit parameter for all reflections included in the refinement: 1.068
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No