Information card for entry 4026406

Structure parameters

• Formula: C20 H22 Cl N3 O2
• Calculated formula: C20 H22 Cl N3 O2
• SMILES: Clc1c2N(C(=O)CCN(c2ccc1)C)CC(=O)N[C@H](c1ccccc1)C
• 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: 8.18197 ± 0.00015 Å
• b: 8.69418 ± 0.00016 Å
• c: 26.3682 ± 0.0005 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1875.72 ± 0.06 ų
• Cell temperature: 173.1 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 significantly intense reflections: 0.0286
• Weighted residual factors for all reflections included in the refinement: 0.066
• Goodness-of-fit parameter for all reflections included in the refinement: 0.737
• Diffraction radiation wavelength: 1.54187 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No