Information card for entry 4026772

Structure parameters

• Chemical name: (13R*,13aR*)-13-hydroxy-7,8,13,13a-tetrahydro-5H-benzo[4,5]azepino[2,1-a] isoindol-5-one
• Formula: C17 H15 N O2
• Calculated formula: C17 H15 N O2
• SMILES: N12C(=O)c3ccccc3[C@H]1[C@@H](O)c1ccccc1CC2.N12C(=O)c3ccccc3[C@@H]1[C@H](O)c1ccccc1CC2
• Title of publication: Electroreductive Intramolecular Coupling of Phthalimides with Aromatic Aldehydes: Application to the Synthesis of Lennoxamine
• Authors of publication: Naoki Kise; Shinsaku Isemoto; Toshihiko Sakurai
• Journal of publication: Journal of Organic Chemistry
• Year of publication: 2011
• Journal volume: 76
• Pages of publication: 9856 - 9860
• a: 10.8606 ± 0.0016 Å
• b: 8.0593 ± 0.0008 Å
• c: 15.861 ± 0.002 Å
• α: 90°
• β: 105.485 ± 0.006°
• γ: 90°
• Cell volume: 1337.9 ± 0.3 ų
• Cell temperature: 298 ± 2 K
• Ambient diffraction temperature: 298 ± 2 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0655
• Residual factor for significantly intense reflections: 0.0423
• Weighted residual factors for significantly intense reflections: 0.0999
• Weighted residual factors for all reflections included in the refinement: 0.1074
• Goodness-of-fit parameter for all reflections included in the refinement: 1.026
• Diffraction radiation wavelength: 0.71075 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No