Information card for entry 1516115

Structure parameters

• Common name: (15S,16R,21S)-(-)-andransinine
• 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: 8.5089 ± 0.0002 Å
• b: 9.1505 ± 0.0002 Å
• c: 12.5241 ± 0.0002 Å
• α: 90°
• β: 96.049 ± 0.002°
• γ: 90°
• Cell volume: 969.71 ± 0.03 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: 0.031
• Residual factor for significantly intense reflections: 0.0301
• Weighted residual factors for significantly intense reflections: 0.0787
• Weighted residual factors for all reflections included in the refinement: 0.0801
• Goodness-of-fit parameter for all reflections included in the refinement: 1.041
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No