Information card for entry 4513335

Structure parameters

• Formula: C21 H23 N9 O7
• Calculated formula: C21 H23 N9 O7
• SMILES: c1(c(cc(cc1)N)O)C(=O)O.CN1C(=O)N(C)c2c(C1=O)[nH]cn2.CN1C(=O)N(C)c2c(C1=O)[nH]cn2
• Title of publication: X-ray and NMR Crystallography Studies of Novel Theophylline Cocrystals Prepared by Liquid Assisted Grinding
• Authors of publication: Fernandes, José A.; Sardo, Mariana; Mafra, Luís; Choquesillo-Lazarte, Duane; Masciocchi, Norberto
• Journal of publication: Crystal Growth & Design
• Year of publication: 2015
• Journal volume: 15
• Journal issue: 8
• Pages of publication: 3674
• a: 10.4505 ± 0.0005 Å
• b: 12.4248 ± 0.0005 Å
• c: 17.995 ± 0.0008 Å
• α: 90°
• β: 99.758 ± 0.003°
• γ: 90°
• Cell volume: 2302.76 ± 0.18 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0625
• Residual factor for significantly intense reflections: 0.0461
• Weighted residual factors for significantly intense reflections: 0.1141
• Weighted residual factors for all reflections included in the refinement: 0.1244
• Goodness-of-fit parameter for all reflections included in the refinement: 1.034
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No