Information card for entry 4121804

Structure parameters

• Formula: C22 H23 N O3
• Calculated formula: C22 H23 N O3
• SMILES: c1c2C(C)(C)[C@H]3C[C@@]4([C@](C3=O)(c3c(CC=C4C)ccc(c23)n1C)C=O)O.c1c2C(C)(C)[C@@H]3C[C@]4([C@@](C3=O)(c3c(CC=C4C)ccc(c23)n1C)C=O)O
• Title of publication: A Unified Route to the Welwitindolinone Alkaloids: Total Syntheses of (-)-N-Methylwelwitindolinone C Isothiocyanate, (-)-N-Methylwelwitindolinone C Isonitrile, and (-)-3-Hydroxy-N-methylwelwitindolinone C Isothiocyanate
• Authors of publication: Allan, Kevin M.; Kobayashi, Kenichi; Rawal, Viresh H.
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2012
• Journal volume: 134
• Journal issue: 3
• Pages of publication: 1392 - 1395
• a: 7.378 ± 0.0015 Å
• b: 11.193 ± 0.002 Å
• c: 41.95 ± 0.008 Å
• α: 90°
• β: 90.21 ± 0.03°
• γ: 90°
• Cell volume: 3464.3 ± 1.1 ų
• Cell temperature: 373 ± 2 K
• Ambient diffraction temperature: 373 ± 2 K
• Number of distinct elements: 4
• Space group number: 7
• Hermann-Mauguin space group symbol: P 1 c 1
• Hall space group symbol: P -2yc
• Residual factor for all reflections: 0.1265
• Residual factor for significantly intense reflections: 0.0638
• Weighted residual factors for significantly intense reflections: 0.097
• Weighted residual factors for all reflections included in the refinement: 0.1149
• Goodness-of-fit parameter for all reflections included in the refinement: 0.771
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Duplicate of: 4117346
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No