Information card for entry 4511599

Structure parameters

• Formula: C21 H32 N2 O4
• Calculated formula: C21 H32 N2 O4
• SMILES: [C@H](CC)(C(=O)N)N1C(=O)CCC1.c1(ccc(CC(C)C)cc1)[C@@H](C(=O)O)C
• Title of publication: Cocrystal Formation between Chiral Compounds: How Cocrystals Differ from Salts
• Authors of publication: Springuel, Géraldine; Robeyns, Koen; Norberg, Bernadette; Wouters, Johan; Leyssens, Tom
• Journal of publication: Crystal Growth & Design
• Year of publication: 2014
• Journal volume: 14
• Journal issue: 8
• Pages of publication: 3996
• a: 7.351 ± 0.002 Å
• b: 9.78 ± 0.003 Å
• c: 29.993 ± 0.005 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2156.3 ± 1 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 4
• 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: 0.0883
• Residual factor for significantly intense reflections: 0.0837
• Weighted residual factors for significantly intense reflections: 0.234
• Weighted residual factors for all reflections included in the refinement: 0.2366
• Goodness-of-fit parameter for all reflections included in the refinement: 1.056
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No