Information card for entry 4511595

Structure parameters

• Formula: C31 H48 N2 O9
• Calculated formula: C31 H48 N2 O9
• SMILES: c1c2C[C@@]3([C@H]4CC[C@@]5([C@@](CC[C@H]5[C@@H]4CC[C@H]3Cc2n[nH]1)(C)O)C)C.C(=O)(C[C@H](C(=O)O)C)O.C(=O)(C[C@H](C(=O)O)C)O
• 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: 7.2659 ± 0.0001 Å
• b: 10.3858 ± 0.0003 Å
• c: 42.1865 ± 0.001 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 3183.49 ± 0.13 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: 0.0336
• Residual factor for significantly intense reflections: 0.0323
• Weighted residual factors for significantly intense reflections: 0.0829
• Weighted residual factors for all reflections included in the refinement: 0.0845
• Goodness-of-fit parameter for all reflections included in the refinement: 1.039
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No