Information card for entry 4024312

Structure parameters

• Formula: C21 H28 N2 O3
• Calculated formula: C21 H28 N2 O3
• SMILES: C1[C@@H]([C@H](CN2[C@@H](Cc3c4ccccc4[nH]c3[C@H]12)CO)CC)CC(=O)OC
• Title of publication: Enantioselective Formal Synthesis of (+)-Dihydrocorynantheine and (-)-Dihydrocorynantheol
• Authors of publication: Mercedes Amat; Arantxa Gómez-Esqué; Carmen Escolano; María M. M. Santos; Elies Molins; Joan Bosch
• Journal of publication: Journal of Organic Chemistry
• Year of publication: 2009
• Journal volume: 74
• Pages of publication: 1205 - 1211
• a: 8.351 ± 0.004 Å
• b: 10.977 ± 0.002 Å
• c: 12.4447 ± 0.0015 Å
• α: 63.902 ± 0.001°
• β: 77.89 ± 0.02°
• γ: 67.88 ± 0.04°
• Cell volume: 947.7 ± 0.6 ų
• Cell temperature: 294 ± 2 K
• Ambient diffraction temperature: 294 ± 2 K
• Number of distinct elements: 4
• Space group number: 1
• Hermann-Mauguin space group symbol: P 1
• Hall space group symbol: P 1
• Residual factor for all reflections: 0.0445
• Residual factor for significantly intense reflections: 0.039
• Weighted residual factors for significantly intense reflections: 0.1039
• Weighted residual factors for all reflections included in the refinement: 0.1067
• Goodness-of-fit parameter for all reflections included in the refinement: 1.095
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No