Information card for entry 2006861

Structure parameters

• Chemical name: N-(2'-S-hydroxypropyl)-N,N'-bis(3,5-dichlorobenzoyl)-1R,2R-diami- nocyclohexane
• Formula: C23 H24 Cl4 N2 O3
• Calculated formula: C23 H24 Cl4 N2 O3
• SMILES: [C@@H]1([C@@H](CCCC1)N(C[C@H](C)O)C(=O)c1cc(Cl)cc(Cl)c1)NC(=O)c1cc(Cl)cc(Cl)c1
• Title of publication: The Chiral Selector <i>N</i>-(2'-<i>S</i>-Hydroxypropyl)-<i>N</i>,<i>N</i>'-bis(3,5-dichlorobenzoyl)-1<i>R</i>,2<i>R</i>-diaminocyclohexane
• Authors of publication: Cirilli, Roberto; Gaparrini, Francesco; Villani, Claudio; Gavuzzo, Enrico; Cirilli, Maurizio
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 1997
• Journal volume: 53
• Journal issue: 12
• Pages of publication: 1937 - 1939
• a: 13.48 ± 0.002 Å
• b: 11.459 ± 0.003 Å
• c: 15.89 ± 0.003 Å
• α: 90°
• β: 90.37 ± 0.02°
• γ: 90°
• Cell volume: 2454.4 ± 0.9 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 5
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.1415
• Residual factor for significantly intense reflections: 0.088
• Weighted residual factors for all reflections: 0.3335
• Weighted residual factors for significantly intense reflections: 0.2162
• Goodness-of-fit parameter for all reflections: 1.15
• Goodness-of-fit parameter for significantly intense reflections: 1.066
• Diffraction radiation wavelength: 1.5458 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No