Information card for entry 4511597

Structure parameters

• Formula: C13 H22 N2 O6
• Calculated formula: C13 H22 N2 O6
• SMILES: O=C1CCCN1[C@H](C(=O)N)CC.C(=O)(O)C[C@H](C)C(=O)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: 12.0408 ± 0.0008 Å
• b: 5.9067 ± 0.0003 Å
• c: 12.1169 ± 0.0008 Å
• α: 90°
• β: 113.961 ± 0.008°
• γ: 90°
• Cell volume: 787.51 ± 0.1 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 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: 0.0584
• Residual factor for significantly intense reflections: 0.0411
• Weighted residual factors for significantly intense reflections: 0.0885
• Weighted residual factors for all reflections included in the refinement: 0.0966
• Goodness-of-fit parameter for all reflections included in the refinement: 1.023
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No