Information card for entry 7207538

Structure parameters

• Formula: C11 H11 N O6
• Calculated formula: C11 H11 N O6
• SMILES: C1CC(=O)NC1=O.c1(ccc(c(c1)O)C(=O)O)O
• Title of publication: Synthon preferences in cocrystals of cis-carboxamides:carboxylic acids
• Authors of publication: Moragues-Bartolome, Alaina M.; Jones, William; Cruz-Cabeza, Aurora J.
• Journal of publication: CrystEngComm
• Year of publication: 2012
• Journal volume: 14
• Journal issue: 7
• Pages of publication: 2552
• a: 6.5358 ± 0.0002 Å
• b: 7.6095 ± 0.0003 Å
• c: 11.8452 ± 0.0004 Å
• α: 79.803 ± 0.002°
• β: 78.578 ± 0.002°
• γ: 75.337 ± 0.002°
• Cell volume: 553.61 ± 0.03 ų
• Cell temperature: 180 ± 2 K
• Ambient diffraction temperature: 180 ± 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: 0.0933
• Residual factor for significantly intense reflections: 0.0551
• Weighted residual factors for significantly intense reflections: 0.1244
• Weighted residual factors for all reflections included in the refinement: 0.1445
• Goodness-of-fit parameter for all reflections included in the refinement: 1.027
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No