Information card for entry 7152341

Structure parameters

• Formula: C23 H27 N O7 S
• Calculated formula: C23 H27 N O7 S
• SMILES: S(=O)(=O)(N1C[C@H](c2cc3OCOc3cc2)C2=C[C@@H](O)[C@@H](O)C[C@H]12)c1ccc(C)cc1.OC.S(=O)(=O)(N1C[C@@H](c2cc3OCOc3cc2)C2=C[C@H](O)[C@H](O)C[C@@H]12)c1ccc(C)cc1.OC
• 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: 9.4618 ± 0.0012 Å
• b: 11.8536 ± 0.0015 Å
• c: 12.1246 ± 0.0015 Å
• α: 117.873 ± 0.002°
• β: 91.857 ± 0.002°
• γ: 110.815 ± 0.002°
• Cell volume: 1090.7 ± 0.2 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0453
• Residual factor for significantly intense reflections: 0.0365
• Weighted residual factors for significantly intense reflections: 0.1045
• Weighted residual factors for all reflections included in the refinement: 0.1118
• Goodness-of-fit parameter for all reflections included in the refinement: 1.05
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No