Information card for entry 4108942

Structure parameters

• Formula: C21 H21 Cl N2 S
• Calculated formula: C21 H21 Cl N2 S
• SMILES: Cl[C@H]1[C@@](C(=C2c3c4ccccc4[nH]c3C([C@H]2C1)(C)C)N=C=S)(C)C=C
• Title of publication: Enantiospecific Total Synthesis of the Hapalindoles, Fischerindoles, and Welwitindolinones via a Redox Economic Approach
• Authors of publication: Jeremy M. Richter; Yoshihiro Ishihara; Takeshi Masuda; Brandon W. Whitefield; Tomás Llamas; Antti Pohjakallio; Phil S. Baran
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2008
• Journal volume: 130
• Pages of publication: 17938 - 17954
• a: 7.4638 ± 0.0015 Å
• b: 12.957 ± 0.003 Å
• c: 10.29 ± 0.002 Å
• α: 90°
• β: 100.64 ± 0.03°
• γ: 90°
• Cell volume: 978 ± 0.4 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 5
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.0573
• Residual factor for significantly intense reflections: 0.0481
• Weighted residual factors for significantly intense reflections: 0.1173
• Weighted residual factors for all reflections included in the refinement: 0.1231
• Goodness-of-fit parameter for all reflections included in the refinement: 1.057
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No