Information card for entry 4028078

Structure parameters

• Formula: C20 H24 N2 O4 S2
• Calculated formula: C20 H24 N2 O4 S2
• SMILES: S(N1[C@@H]([C@@H](OC1=O)c1ccccc1)C)(=NS(=O)(=O)c1ccc(cc1)C)C(C)C
• Title of publication: Enantioselective Synthesis of Dihydro-1H-benzindoles
• Authors of publication: Gustavo P. Silveira; Joseph P. Marino
• Journal of publication: Journal of Organic Chemistry
• Year of publication: 2013
• Journal volume: 78
• Pages of publication: 3379 - 3383
• a: 8.5719 ± 0.0005 Å
• b: 14.7555 ± 0.0009 Å
• c: 15.693 ± 0.0009 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1984.9 ± 0.2 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 5
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.0257
• Residual factor for significantly intense reflections: 0.0238
• Weighted residual factors for significantly intense reflections: 0.0619
• Weighted residual factors for all reflections included in the refinement: 0.063
• Goodness-of-fit parameter for all reflections included in the refinement: 1.046
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No