Information card for entry 7152340

Structure parameters

• Formula: C15 H17 N O4 S
• Calculated formula: C15 H17 N O4 S
• SMILES: N1(S(=O)(=O)c2ccc(cc2)C)CC=C2[C@@H]3O[C@@H]3[C@H](O)C[C@H]12.N1(S(=O)(=O)c2ccc(cc2)C)CC=C2[C@H]3O[C@H]3[C@@H](O)C[C@@H]12
• Title of publication: Flexible synthesis of montanine-like alkaloids: revisiting the structure of montabuphine
• Authors of publication: Guan, Yifu; Zhang, Hongbin; Pan, Chengxue; Wang, Jia; Huang, Rong; Li, Qilin
• Journal of publication: Organic & Biomolecular Chemistry
• Year of publication: 2012
• Journal volume: 10
• Journal issue: 19
• Pages of publication: 3812
• a: 7.7625 ± 0.0013 Å
• b: 10.6733 ± 0.0018 Å
• c: 17.788 ± 0.003 Å
• α: 90°
• β: 97.621 ± 0.002°
• γ: 90°
• Cell volume: 1460.7 ± 0.4 ų
• Cell temperature: 298 ± 2 K
• Ambient diffraction temperature: 298 ± 2 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.1024
• Residual factor for significantly intense reflections: 0.0521
• Weighted residual factors for significantly intense reflections: 0.1144
• Weighted residual factors for all reflections included in the refinement: 0.1402
• Goodness-of-fit parameter for all reflections included in the refinement: 1.017
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No