Information card for entry 7153754

Structure parameters

• Formula: C29 H39 N O6 S Si
• Calculated formula: C29 H39 N O6 S Si
• SMILES: N1(S(=O)(=O)c2ccc(cc2)C)[C@@H]2C[C@@H](OC)[C@@H](O[Si](C)(C)C(C)(C)C)C=C2[C@@H](C1)c1cc2OCOc2cc1.N1(S(=O)(=O)c2ccc(cc2)C)[C@H]2C[C@H](OC)[C@H](O[Si](C)(C)C(C)(C)C)C=C2[C@H](C1)c1cc2OCOc2cc1
• 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 - 3814
• a: 10.9625 ± 0.0016 Å
• b: 12.4135 ± 0.0017 Å
• c: 12.6502 ± 0.0018 Å
• α: 115.78 ± 0.001°
• β: 94.564 ± 0.002°
• γ: 100.874 ± 0.002°
• Cell volume: 1496.7 ± 0.4 ų
• Cell temperature: 298 ± 2 K
• Ambient diffraction temperature: 298 ± 2 K
• Number of distinct elements: 6
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.088
• Residual factor for significantly intense reflections: 0.0529
• Weighted residual factors for significantly intense reflections: 0.1385
• Weighted residual factors for all reflections included in the refinement: 0.1622
• Goodness-of-fit parameter for all reflections included in the refinement: 1.04
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No