Information card for entry 4027867

Structure parameters

• Formula: C31 H25 Cl2 N O3
• Calculated formula: C31 H25 Cl2 N O3
• SMILES: c1(ccc2ccccc2c1c1c(ccc2ccccc12)C(=O)O)C(=O)N[C@@H](C)c1ccccc1.C(Cl)Cl
• Title of publication: Switching of the Diastereomer Deposited during the Crystallization of N-[(S)-1-Phenylethyl]-2'-carbamoyl-1,1'-binaphthalene-2-carboxylic Acid: Investigation of the Mechanism of Dielectrically Controlled Resolution
• Authors of publication: Yuichi Kitamoto; Kazumi Suzuki; Naoya Morohashi; Kenichi Sakai; Tetsutaro Hattori
• Journal of publication: Journal of Organic Chemistry
• Year of publication: 2013
• Journal volume: 78
• Pages of publication: 597 - 605
• a: 11.7329 ± 0.0012 Å
• b: 13.8113 ± 0.0015 Å
• c: 16.8109 ± 0.0018 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2724.1 ± 0.5 ų
• Cell temperature: 223 ± 2 K
• Ambient diffraction temperature: 223 ± 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: 0.062
• Residual factor for significantly intense reflections: 0.0527
• Weighted residual factors for significantly intense reflections: 0.1425
• Weighted residual factors for all reflections included in the refinement: 0.1527
• Goodness-of-fit parameter for all reflections included in the refinement: 1.04
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No