Information card for entry 4106003

Structure parameters

• Formula: C22 H21 N O5
• Calculated formula: C22 H21 N O5
• SMILES: C1(=O)[C@@]23c4c(cccc4[C@]4(C=O)[C@@](C=C)(C)C(=O)[C@@H]([C@@H](C4=O)C2(C)C)O3)N1C.C1(=O)[C@]23c4c(cccc4[C@@]4(C=O)[C@](C=C)(C)C(=O)[C@H]([C@H](C4=O)C2(C)C)O3)N1C
• Title of publication: Total Synthesis of N-Methylwelwitindolinone D Isonitrile
• Authors of publication: Vikram Bhat; Kevin M. Allan; Viresh H. Rawal
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2011
• Journal volume: 133
• Pages of publication: 5798 - 5801
• a: 7.9092 ± 0.0015 Å
• b: 25.245 ± 0.005 Å
• c: 9.7786 ± 0.0014 Å
• α: 90°
• β: 116.117 ± 0.011°
• γ: 90°
• Cell volume: 1753.1 ± 0.6 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 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: 0.0724
• Residual factor for significantly intense reflections: 0.0481
• Weighted residual factors for significantly intense reflections: 0.1138
• Weighted residual factors for all reflections included in the refinement: 0.1213
• Goodness-of-fit parameter for all reflections included in the refinement: 0.95
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No