Information card for entry 8102865

Structure parameters

• Chemical name: (+)-sinoracutine,C~17~H~17~NO~3~
• Formula: C17 H17 N O3
• Calculated formula: C17 H17 N O3
• SMILES: O(c1ccc2C=CC3=CC(=O)[C@@H]4N(CC[C@]34c2c1O)C)C.O(c1ccc2C=CC3=CC(=O)[C@H]4N(CC[C@@]34c2c1O)C)C
• Title of publication: Crystal structure of 11-hydroxy-10-methoxy-3-methyl-1,2,3,3a-tetrahydro-4H-benzo[6,7]indeno-[1,7a-b]pyrrol-4-one, C17H17NO3, a (+)-sinoracutine at 93 K
• Authors of publication: Bing-Rui Liu; Xiao-Ling Wang; Jun-Ru Wang
• Journal of publication: Zeitschrift für Kristallographie - New Crystal Structures
• Year of publication: 2010
• Journal volume: 225
• Journal issue: 4
• Pages of publication: 733
• a: 14.888 ± 0.003 Å
• b: 10.331 ± 0.002 Å
• c: 17.724 ± 0.004 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2726.1 ± 1 ų
• Cell temperature: 93 ± 2 K
• Ambient diffraction temperature: 93 ± 2 K
• Number of distinct elements: 4
• Space group number: 61
• Hermann-Mauguin space group symbol: P b c a
• Hall space group symbol: -P 2ac 2ab
• Residual factor for all reflections: 0.0627
• Residual factor for significantly intense reflections: 0.0569
• Weighted residual factors for significantly intense reflections: 0.1374
• Weighted residual factors for all reflections included in the refinement: 0.1421
• Goodness-of-fit parameter for all reflections included in the refinement: 0.999
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No