Information card for entry 4026404

Structure parameters

• Formula: C12 H12 Cl N O3 S
• Calculated formula: C12 H12 Cl N O3 S
• SMILES: Clc1cccc2SCCC(=O)N(c12)CC(=O)OC
• 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: 9.31754 ± 0.00017 Å
• b: 11.0378 ± 0.0002 Å
• c: 24.8795 ± 0.0005 Å
• α: 90°
• β: 91.28 ± 0.0007°
• γ: 90°
• Cell volume: 2558.1 ± 0.08 ų
• Cell temperature: 173.1 K
• Number of distinct elements: 6
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for significantly intense reflections: 0.0468
• Weighted residual factors for all reflections included in the refinement: 0.1304
• Goodness-of-fit parameter for all reflections included in the refinement: 1.227
• Diffraction radiation wavelength: 1.54187 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No