Information card for entry 1505485

Structure parameters

• Common name: theobromine malonic acid
• Chemical name: theobromine malonic acid
• Formula: C10 H12 N4 O6
• Calculated formula: C10 H12 N4 O6
• SMILES: C(C(=O)O)C(=O)O.c12c(N(C(=O)NC1=O)C)ncn2C
• Title of publication: Powder X-ray diffraction as an emerging method to structurally characterize organic solids.
• Authors of publication: Karki, Shyam; Fábián, László; Friscić, Tomislav; Jones, William
• Journal of publication: Organic letters
• Year of publication: 2007
• Journal volume: 9
• Journal issue: 16
• Pages of publication: 3133 - 3136
• a: 12.44248 ± 0.0006 Å
• b: 12.90355 ± 0.00055 Å
• c: 7.67255 ± 0.00026 Å
• α: 90°
• β: 91.2464 ± 0.0023°
• γ: 90°
• Cell volume: 1231.55 ± 0.09 ų
• Cell temperature: 298 K
• Ambient diffraction temperature: 298 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor R(I) for significantly intense reflections: 0.02868
• Goodness-of-fit parameter for all reflections: 1.57
• Method of determination: powder diffraction
• Diffraction radiation wavelength: 1.54056 Å
• Diffraction radiation type: CuKα~1~
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No