Information card for entry 4117347

Structure parameters

• Formula: C22 H21 Cl N2 O3 S
• Calculated formula: C22 H21 Cl N2 O3 S
• SMILES: CN1c2cccc3c2[C@@](C1=O)(C(C)(C)[C@@H]1C=C([C@@](C)([C@]3(C1=O)N=C=S)C=C)Cl)O.CN1c2cccc3c2[C@](C1=O)(C(C)(C)[C@H]1C=C([C@](C)([C@@]3(C1=O)N=C=S)C=C)Cl)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: 9.482 ± 0.002 Å
• b: 20.878 ± 0.005 Å
• c: 11.974 ± 0.002 Å
• α: 90°
• β: 121.67 ± 0.014°
• γ: 90°
• Cell volume: 2017.4 ± 0.8 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 6
• 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: 0.1151
• Residual factor for significantly intense reflections: 0.0582
• Weighted residual factors for significantly intense reflections: 0.1051
• Weighted residual factors for all reflections included in the refinement: 0.118
• Goodness-of-fit parameter for all reflections included in the refinement: 0.796
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No