Information card for entry 1553640

Structure parameters

• Formula: C19 H18 N2 O3
• Calculated formula: C19 H18 N2 O3
• SMILES: c12c([C@]3(C[C@H](C(=O)N3CC1)CC#C)C(=O)OC)[nH]c1c2cccc1
• 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: 9.37666 ± 0.00019 Å
• b: 9.37666 ± 0.00019 Å
• c: 36.6305 ± 0.0012 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 3220.62 ± 0.14 ų
• Cell temperature: 180.01 ± 0.1 K
• Ambient diffraction temperature: 180.01 ± 0.1 K
• Number of distinct elements: 4
• Space group number: 96
• Hermann-Mauguin space group symbol: P 43 21 2
• Hall space group symbol: P 4nw 2abw
• Residual factor for all reflections: 0.0471
• Residual factor for significantly intense reflections: 0.0421
• Weighted residual factors for significantly intense reflections: 0.1015
• Weighted residual factors for all reflections included in the refinement: 0.1052
• Goodness-of-fit parameter for all reflections included in the refinement: 1.063
• Diffraction radiation wavelength: 1.5418 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No