Information card for entry 1516116

Structure parameters

• Common name: (±)-andransinine
• Formula: C24 H32 N2 O4
• Calculated formula: C24 H32 N2 O4
• SMILES: CO.c12c(CCN3CC[C@@H](C4=CCC[C@]1([C@@H]34)C(=O)OC)OCC)c1ccccc1[nH]2.CO.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: 8.6828 ± 0.0002 Å
• b: 21.4082 ± 0.0004 Å
• c: 11.2277 ± 0.0002 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2087.04 ± 0.07 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 4
• Space group number: 33
• Hermann-Mauguin space group symbol: P n a 21
• Hall space group symbol: P 2c -2n
• Residual factor for all reflections: 0.0372
• Residual factor for significantly intense reflections: 0.0352
• Weighted residual factors for significantly intense reflections: 0.0908
• Weighted residual factors for all reflections included in the refinement: 0.0923
• Goodness-of-fit parameter for all reflections included in the refinement: 1.028
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No