Information card for entry 4030053

Structure parameters

• Formula: C19 H20 N2 O
• Calculated formula: C19 H20 N2 O
• SMILES: N1([C@@H]2c3n(C)c4ccccc4c3C[C@H]1C(=O)CC2)[C@@H](C)C#C
• Title of publication: General Strategy for Synthesis of C-19 Methyl-Substituted Sarpagine/Macroline/Ajmaline Indole Alkaloids Including Total Synthesis of 19(S),20(R)-Dihydroperaksine, 19(S),20(R)-Dihydroperaksine-17-al, and Peraksine.
• Authors of publication: Edwankar, Rahul V.; Edwankar, Chitra R.; Deschamps, Jeffrey R.; Cook, James M.
• Journal of publication: The Journal of organic chemistry
• Year of publication: 2014
• Journal volume: 79
• Journal issue: 21
• Pages of publication: 10030
• a: 8.665 ± 0.003 Å
• b: 8.399 ± 0.002 Å
• c: 10.277 ± 0.003 Å
• α: 90°
• β: 93.321 ± 0.015°
• γ: 90°
• Cell volume: 746.7 ± 0.4 ų
• Cell temperature: 103 ± 1 K
• Ambient diffraction temperature: 103 ± 1 K
• Number of distinct elements: 4
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.0465
• Residual factor for significantly intense reflections: 0.0396
• Weighted residual factors for significantly intense reflections: 0.0921
• Weighted residual factors for all reflections included in the refinement: 0.0966
• Goodness-of-fit parameter for all reflections included in the refinement: 1.039
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No