Information card for entry 4107407

Structure parameters

• Formula: C19 H19 N O3 S2
• Calculated formula: C19 H19 N O3 S2
• SMILES: S1C2(SCC1)C(=O)[C@@H]1[C@H](C=C2)C([C@@]21OC(=O)Nc1c2cccc1)(C)C.S1C2(SCC1)C(=O)[C@H]1[C@@H](C=C2)C([C@]21OC(=O)Nc1c2cccc1)(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: 6.6274 ± 0.0013 Å
• b: 8.4935 ± 0.0017 Å
• c: 30.477 ± 0.006 Å
• α: 90°
• β: 92.37 ± 0.03°
• γ: 90°
• Cell volume: 1714.1 ± 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/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.132
• Residual factor for significantly intense reflections: 0.087
• Weighted residual factors for significantly intense reflections: 0.2031
• Weighted residual factors for all reflections included in the refinement: 0.2233
• Goodness-of-fit parameter for all reflections included in the refinement: 1.096
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No