Information card for entry 4024311

Structure parameters

• Formula: C36 H50 N4 O3
• Calculated formula: C36 H50 N4 O3
• SMILES: C1C[C@H](CN2[C@@H](Cc3c4ccccc4[nH]c3[C@H]12)CO)CC.O
• 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: 9.878 ± 0.002 Å
• b: 13.669 ± 0.003 Å
• c: 24.835 ± 0.004 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 3353.3 ± 1.1 ų
• Cell temperature: 294 ± 2 K
• Ambient diffraction temperature: 294 ± 2 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: 0.1047
• Residual factor for significantly intense reflections: 0.0537
• Weighted residual factors for significantly intense reflections: 0.114
• Weighted residual factors for all reflections included in the refinement: 0.1304
• Goodness-of-fit parameter for all reflections included in the refinement: 1.043
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No