Information card for entry 4026771

Structure parameters

• Chemical name: (11bR*,12R*)-11b,12-dihydroxy-11b,12-dihydroisoindolo[2,1-b]isoquinolin -7(5H)-one
• Formula: C16 H13 N O3
• Calculated formula: C16 H13 N O3
• SMILES: C1(=O)c2ccccc2[C@]2(O)[C@@H](O)c3ccccc3CN12.C1(=O)c2ccccc2[C@@]2(O)[C@H](O)c3ccccc3CN12
• 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: 17.296 ± 0.003 Å
• b: 9.0264 ± 0.0016 Å
• c: 17.03 ± 0.003 Å
• α: 90°
• β: 28.664 ± 0.004°
• γ: 90°
• Cell volume: 1275.3 ± 0.4 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: 0.0588
• Residual factor for significantly intense reflections: 0.0442
• Weighted residual factors for significantly intense reflections: 0.1136
• Weighted residual factors for all reflections included in the refinement: 0.1201
• Goodness-of-fit parameter for all reflections included in the refinement: 1.062
• Diffraction radiation wavelength: 0.71075 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No