Information card for entry 1503631

Structure parameters

• Formula: C28 H32 Cl2 N2 O8
• Calculated formula: C28 H32 Cl2 N2 O8
• SMILES: Clc1ccc(cc1)C[NH2+][C@H]1CCCC[C@@H]1[NH2+]Cc1ccc(Cl)cc1.[O-]C(=O)/C=C\C(=O)O.O=C([O-])/C=C\C(=O)O
• Title of publication: Spotting a Conglomerate Is Just Halfway to Achieving a Preparative Resolution by Preferential Crystallization
• Authors of publication: Gonella, Silvia; Mahieux, Julien; Sanselme, Morgane; Coquerel, Gérard
• Journal of publication: Organic Process Research & Development
• Year of publication: 2012
• Journal volume: 16
• Journal issue: 2
• Pages of publication: 286
• a: 5.7819 ± 0.0011 Å
• b: 9.6587 ± 0.0018 Å
• c: 13.317 ± 0.003 Å
• α: 79.109 ± 0.003°
• β: 82.475 ± 0.003°
• γ: 86.782 ± 0.003°
• Cell volume: 723.6 ± 0.3 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 5
• Space group number: 1
• Hermann-Mauguin space group symbol: P 1
• Hall space group symbol: P 1
• Residual factor for all reflections: 0.0394
• Residual factor for significantly intense reflections: 0.0387
• Weighted residual factors for significantly intense reflections: 0.1023
• Weighted residual factors for all reflections included in the refinement: 0.1033
• Goodness-of-fit parameter for all reflections included in the refinement: 1.067
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No