Information card for entry 4110394

Structure parameters

• Formula: C20 H22 Cl N O2
• Calculated formula: C20 H22 Cl N O2
• SMILES: Cl[C@H]1[C@](C(=O)[C@@H]2[C@H](C1)C([C@@]12c2ccccc2NC1=O)(C)C)(C=C)C.Cl[C@@H]1[C@@](C(=O)[C@H]2[C@@H](C1)C([C@]12c2ccccc2NC1=O)(C)C)(C=C)C
• Title of publication: Total Synthesis of (\±)-Welwitindolinone A Isonitrile
• Authors of publication: Sarah E. Reisman; Joseph M. Ready; Atsushi Hasuoka; Catherine J. Smith; John L. Wood
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2006
• Journal volume: 128
• Pages of publication: 1448 - 1449
• a: 19.495 ± 0.004 Å
• b: 6.6031 ± 0.0013 Å
• c: 13.671 ± 0.003 Å
• α: 90°
• β: 100.01 ± 0.03°
• γ: 90°
• Cell volume: 1733 ± 0.6 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 5
• 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: 0.159
• Residual factor for significantly intense reflections: 0.0773
• Weighted residual factors for significantly intense reflections: 0.1809
• Weighted residual factors for all reflections included in the refinement: 0.2199
• Goodness-of-fit parameter for all reflections included in the refinement: 1.103
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No