Information card for entry 4510880

Structure parameters

• Formula: C10 H16 N2 O6
• Calculated formula: C10 H16 N2 O6
• SMILES: C1(=O)CCCN1[C@H](C(=O)N)CC.C(=O)(C(=O)O)O
• Title of publication: Does Chirality Influence the Tendency toward Cocrystal Formation?
• Authors of publication: George, Fanny; Tumanov, Nikolay; Norberg, Bernadette; Robeyns, Koen; Filinchuk, Yaroslav; Wouters, Johan; Leyssens, Tom
• Journal of publication: Crystal Growth & Design
• Year of publication: 2014
• Journal volume: 14
• Journal issue: 6
• Pages of publication: 2880
• a: 5.7646 ± 0.0004 Å
• b: 19.8963 ± 0.0014 Å
• c: 11.069 ± 0.0008 Å
• α: 90°
• β: 99.331 ± 0.006°
• γ: 90°
• Cell volume: 1252.75 ± 0.15 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 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: 0.0608
• Residual factor for significantly intense reflections: 0.0457
• Weighted residual factors for significantly intense reflections: 0.0899
• Weighted residual factors for all reflections included in the refinement: 0.0974
• Goodness-of-fit parameter for all reflections included in the refinement: 1.031
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No