Information card for entry 4028079

Structure parameters

• Formula: C22 H21 Cl2 N O3 S2
• Calculated formula: C22 H21 Cl2 N O3 S2
• SMILES: ClC1(Cl)C(=O)N(S(=O)(=O)c2ccc(cc2)C)[C@@]2(SC(C)C)[C@@H]1C=Cc1c2cccc1
• 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: 8.9037 ± 0.0003 Å
• b: 10.0646 ± 0.0003 Å
• c: 24.9129 ± 0.0007 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2232.5 ± 0.12 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 6
• 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: 0.0213
• Residual factor for significantly intense reflections: 0.0205
• Weighted residual factors for significantly intense reflections: 0.052
• Weighted residual factors for all reflections included in the refinement: 0.0525
• Goodness-of-fit parameter for all reflections included in the refinement: 1.058
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No