Information card for entry 1553641

Structure parameters

• Formula: C19.5 H24.5 Cl1.5 N2
• Calculated formula: C19.5 H24.5 Cl1.5 N2
• SMILES: ClC(Cl)Cl.[nH]1c2[C@H]3[C@H]4N(CCc2c2c1cccc2)C[C@@H](C3)C[C@H]4CC.[nH]1c2[C@@H]3[C@@H]4N(CCc2c2ccccc12)C[C@@H](C[C@@H]4CC)C3
• Title of publication: Enantioselective synthesis of <i>Iboga</i> alkaloids and vinblastine <i>via</i> rearrangements of quaternary ammoniums.
• Authors of publication: Zhang, Yun; Xue, Yibin; Li, Gang; Yuan, Haosen; Luo, Tuoping
• Journal of publication: Chemical science
• Year of publication: 2016
• Journal volume: 7
• Journal issue: 8
• Pages of publication: 5530 - 5536
• a: 13.023 ± 0.0011 Å
• b: 21.0779 ± 0.0016 Å
• c: 12.8028 ± 0.0009 Å
• α: 90°
• β: 90.541 ± 0.008°
• γ: 90°
• Cell volume: 3514.2 ± 0.5 ų
• Cell temperature: 180.01 ± 0.1 K
• Ambient diffraction temperature: 180.01 ± 0.1 K
• Number of distinct elements: 4
• 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: 0.1306
• Residual factor for significantly intense reflections: 0.0896
• Weighted residual factors for significantly intense reflections: 0.2077
• Weighted residual factors for all reflections included in the refinement: 0.2393
• Goodness-of-fit parameter for all reflections included in the refinement: 1.065
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No