Information card for entry 2237929

Structure parameters

• Chemical name: 15-Methoxy-14,15-dihydroandranginine
• Formula: C22 H26 N2 O3
• Calculated formula: C22 H26 N2 O3
• SMILES: O([C@@H]1CCN2CCc3c([nH]c4c3cccc4)[C@@]3(CCC=C1[C@@H]23)C(=O)OC)C.O([C@H]1CCN2CCc3c([nH]c4c3cccc4)[C@]3(CCC=C1[C@H]23)C(=O)OC)C
• Title of publication: 15-Methoxy-14,15-dihydroandranginine
• Authors of publication: Wang, Dian-Lei; Cai, Xiang-Hai; Huang, Peng; Huang, He-Ping
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2013
• Journal volume: 69
• Journal issue: 6
• Pages of publication: o833
• a: 6.914 ± 0.003 Å
• b: 11.232 ± 0.004 Å
• c: 11.806 ± 0.004 Å
• α: 91.079 ± 0.006°
• β: 100.737 ± 0.005°
• γ: 96.317 ± 0.006°
• Cell volume: 894.6 ± 0.6 ų
• Cell temperature: 153 ± 2 K
• Ambient diffraction temperature: 153 ± 2 K
• Number of distinct elements: 4
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0624
• Residual factor for significantly intense reflections: 0.0406
• Weighted residual factors for significantly intense reflections: 0.0832
• Weighted residual factors for all reflections included in the refinement: 0.0889
• Goodness-of-fit parameter for all reflections included in the refinement: 0.998
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes