Information card for entry 2201093

Structure parameters

• Formula: C39 H38 N2 O5
• Calculated formula: C39 H38 N2 O5
• SMILES: O=C1[C@]2([C@@H]([C@H](N([C@@H]2C(=O)c2ccccc2)C2CCCCC2)c2ccccc2)c2cc(N(=O)=O)ccc2)CCc2c1ccc(OC)c2.O=C1[C@@]2([C@H]([C@@H](N([C@H]2C(=O)c2ccccc2)C2CCCCC2)c2ccccc2)c2cc(N(=O)=O)ccc2)CCc2c1ccc(OC)c2
• Title of publication: 5-Benzoyl-1-cyclohexyl-3-(<i>m</i>-nitrophenyl)-2-phenylpyrrolidine-spiro-4,2'-(6'-methoxy-1'-tetralone)
• Authors of publication: A. Jeyabharathi; M. N. Ponnuswamy; A. Amal Raj; R. Raghunathan; Hoong-Kun Fun
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2002
• Journal volume: 58
• Journal issue: 6
• Pages of publication: o685 - o686
• a: 11.2284 ± 0.0001 Å
• b: 12.6346 ± 0.0004 Å
• c: 12.9056 ± 0.0003 Å
• α: 102.453 ± 0.002°
• β: 96.412 ± 0.002°
• γ: 109.775 ± 0.001°
• Cell volume: 1648.06 ± 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: 0.138
• Residual factor for significantly intense reflections: 0.068
• Weighted residual factors for significantly intense reflections: 0.148
• Weighted residual factors for all reflections included in the refinement: 0.182
• Goodness-of-fit parameter for all reflections included in the refinement: 0.91
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No