Information card for entry 4107409

Structure parameters

• Formula: C21 H22 Cl3 D2 N O3
• Calculated formula: C20 H22 Cl N O3
• SMILES: Cl[C@H]1[C@](C(=O)[C@@H]2[C@H](C1)C([C@@]12OC(=O)Nc2c1cccc2)(C)C)(C=C)C.Cl[C@@H]1[C@@](C(=O)[C@H]2[C@@H](C1)C([C@]12OC(=O)Nc2c1cccc2)(C)C)(C=C)C
• Title of publication: Evolution of a Synthetic Strategy: Total Synthesis of (\±)-Welwitindolinone A Isonitrile
• Authors of publication: Sarah E. Reisman; Joseph M. Ready; Matthew M. Weiss; Atsushi Hasuoka; Makoto Hirata; Kazuhiko Tamaki; Timo V. Ovaska; Catherine J. Smith; John L. Wood
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2008
• Journal volume: 130
• Pages of publication: 2087 - 2100
• a: 12.042 ± 0.002 Å
• b: 7.0724 ± 0.0014 Å
• c: 25.747 ± 0.005 Å
• α: 90°
• β: 90.04 ± 0.03°
• γ: 90°
• Cell volume: 2192.8 ± 0.7 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 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: 0.0824
• Residual factor for significantly intense reflections: 0.0533
• Weighted residual factors for significantly intense reflections: 0.1409
• Weighted residual factors for all reflections included in the refinement: 0.1504
• Goodness-of-fit parameter for all reflections included in the refinement: 1.009
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No