Information card for entry 4107411

Structure parameters

• Formula: C20 H22 Cl N O2
• Calculated formula: C20 H22 Cl N O2
• SMILES: Cl[C@H]1[C@@]2(C(=O)[C@]3([C@H](C1)C([C@@]13c3c(NC1=O)cccc3)(C)C)[C@H]2C)C.Cl[C@@H]1[C@]2(C(=O)[C@@]3([C@@H](C1)C([C@]13c3c(NC1=O)cccc3)(C)C)[C@@H]2C)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: 8.3743 ± 0.0017 Å
• b: 13.782 ± 0.003 Å
• c: 16.23 ± 0.003 Å
• α: 75.13 ± 0.03°
• β: 76.11 ± 0.03°
• γ: 86.95 ± 0.03°
• Cell volume: 1757.4 ± 0.7 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.1538
• Residual factor for significantly intense reflections: 0.0606
• Weighted residual factors for significantly intense reflections: 0.1075
• Weighted residual factors for all reflections included in the refinement: 0.1286
• Goodness-of-fit parameter for all reflections included in the refinement: 1.008
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No