Information card for entry 1516117

Structure parameters

• Common name: (Plus,minus)-andransinine (racemic conglomerate)
• Formula: C23 H28 N2 O3
• Calculated formula: C23 H28 N2 O3
• SMILES: c12c(CCN3CC[C@@H](C4=CCC[C@]1([C@@H]34)C(=O)OC)OCC)c1ccccc1[nH]2
• Title of publication: Andransinine: an unusual case of spontaneous resolution in an indole alkaloid derivative.
• Authors of publication: Low, Yun-Yee; Gan, Chew-Yan; Kam, Toh-Seok
• Journal of publication: Journal of natural products
• Year of publication: 2014
• Journal volume: 77
• Journal issue: 6
• Pages of publication: 1532 - 1535
• a: 8.4914 ± 0.001 Å
• b: 9.1548 ± 0.0011 Å
• c: 12.4788 ± 0.0015 Å
• α: 90°
• β: 95.838 ± 0.003°
• γ: 90°
• Cell volume: 965 ± 0.2 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 4
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.0413
• Residual factor for significantly intense reflections: 0.0373
• Weighted residual factors for significantly intense reflections: 0.0902
• Weighted residual factors for all reflections included in the refinement: 0.0932
• 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: No