Information card for entry 4510875

Structure parameters

• Formula: C15 H19 N3 O6
• Calculated formula: C15 H19 N3 O6
• SMILES: O=C1CCCN1C(CC)C(=O)N.c1(cccc(c1)N(=O)=O)C(=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: 5.8455 ± 0.0002 Å
• b: 11.6845 ± 0.0012 Å
• c: 12.5762 ± 0.001 Å
• α: 78.856 ± 0.008°
• β: 82.443 ± 0.006°
• γ: 84.035 ± 0.007°
• Cell volume: 832.73 ± 0.11 ų
• Cell temperature: 297 ± 2 K
• Ambient diffraction temperature: 297 ± 2 K
• Number of distinct elements: 4
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0661
• Residual factor for significantly intense reflections: 0.0526
• Weighted residual factors for significantly intense reflections: 0.1382
• Weighted residual factors for all reflections included in the refinement: 0.1476
• Goodness-of-fit parameter for all reflections included in the refinement: 1.037
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No