Information card for entry 1506491

Structure parameters

• Chemical name: (3R)-3-Methyl-N-[(((1R,2S)-2-(1-methyl-1-phenylethyl)cyclohexyl)oxy)carbonyl) -2,3-dihydro-isoindol-1-one
• Formula: C25 H29 N O3
• Calculated formula: C25 H29 N O3
• SMILES: O=C1N([C@@H](c2c1cccc2)C)C(=O)O[C@H]1[C@@H](CCCC1)C(C)(C)c1ccccc1
• Title of publication: Asymmetric synthesis of 3-substituted isoindolinones: application to the total synthesis of (+)-lennoxamine.
• Authors of publication: Comins, Daniel L.; Schilling, Stefan; Zhang, Yanchen
• Journal of publication: Organic letters
• Year of publication: 2005
• Journal volume: 7
• Journal issue: 1
• Pages of publication: 95 - 98
• a: 8.2443 ± 0.0005 Å
• b: 16.1149 ± 0.0007 Å
• c: 15.7912 ± 0.0007 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2097.96 ± 0.18 ų
• Cell temperature: 148 K
• Ambient diffraction temperature: 148 K
• Number of distinct elements: 4
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.031
• Residual factor for significantly intense reflections: 0.031
• Weighted residual factors for all reflections: 0.033
• Weighted residual factors for all reflections included in the refinement: 0.033
• Goodness-of-fit parameter for all reflections included in the refinement: 1.26
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MolybdenumKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No