Information card for entry 4026407

Structure parameters

• Formula: C19 H19 Cl N2 O2 S
• Calculated formula: C19 H19 Cl N2 O2 S
• SMILES: Clc1c2N(CC(=O)N[C@H](c3ccccc3)C)C(=O)CCSc2ccc1
• Title of publication: Isolation and Characterization of Atropisomers of Seven-Membered-Ring Benzolactams
• Authors of publication: Hidetsugu Tabata; Naoya Wada; Yuko Takada; Tetsuta Oshitari; Hideyo Takahashi; Hideaki Natsugari
• Journal of publication: Journal of Organic Chemistry
• Year of publication: 2011
• Journal volume: 76
• Pages of publication: 5123 - 5131
• a: 8.3785 ± 0.0004 Å
• b: 12.3205 ± 0.0004 Å
• c: 8.555 ± 0.0003 Å
• α: 90°
• β: 90.842 ± 0.003°
• γ: 90°
• Cell volume: 883.01 ± 0.06 ų
• Cell temperature: 173.1 K
• Number of distinct elements: 6
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for significantly intense reflections: 0.0385
• Weighted residual factors for all reflections included in the refinement: 0.0906
• Goodness-of-fit parameter for all reflections included in the refinement: 0.897
• Diffraction radiation wavelength: 1.54187 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No