Information card for entry 4027868

Structure parameters

• Formula: C32 H25 N2 O3
• Calculated formula: C32 H25 N2 O3
• SMILES: O=C(c1c(c2c(cccc2)cc1)c1c2ccccc2ccc1C(=O)O)N[C@H](c1ccccc1)C.C(#N)C
• 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: 11.536 ± 0.002 Å
• b: 16.964 ± 0.003 Å
• c: 13.756 ± 0.002 Å
• α: 90°
• β: 96.314 ± 0.002°
• γ: 90°
• Cell volume: 2675.7 ± 0.8 ų
• Cell temperature: 223 ± 2 K
• Ambient diffraction temperature: 223 ± 2 K
• Number of distinct elements: 4
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.0664
• Residual factor for significantly intense reflections: 0.0525
• Weighted residual factors for significantly intense reflections: 0.1446
• Weighted residual factors for all reflections included in the refinement: 0.1551
• Goodness-of-fit parameter for all reflections included in the refinement: 1.077
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No