Information card for entry 7152342

Structure parameters

• Formula: C22 H23 N O6 S
• Calculated formula: C22 H23 N O6 S
• SMILES: S(=O)(=O)(N1C[C@@H](c2ccc3OCOc3c2)C2=C[C@@H](O)[C@@H](O)C[C@@H]12)c1ccc(C)cc1.S(=O)(=O)(N1C[C@H](c2ccc3OCOc3c2)C2=C[C@H](O)[C@H](O)C[C@H]12)c1ccc(C)cc1
• 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: 15.273 ± 0.002 Å
• b: 14.335 ± 0.002 Å
• c: 9.1567 ± 0.0013 Å
• α: 90°
• β: 90.0282 ± 0.0021°
• γ: 90°
• Cell volume: 2004.8 ± 0.5 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 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: 0.0481
• Residual factor for significantly intense reflections: 0.0367
• Weighted residual factors for significantly intense reflections: 0.0948
• Weighted residual factors for all reflections included in the refinement: 0.102
• Goodness-of-fit parameter for all reflections included in the refinement: 1.024
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No