Information card for entry 1101126

Structure parameters

• Formula: C6 H9 N5 O3
• Calculated formula: C6 H9 N5 O3
• Title of publication: Molecular orbital study of 8-azaxanthine derivatives and crystal structure of 1,3-dimethyl-8-azaxanthine monohydrate
• Authors of publication: M. Purificación Sánchez; M. Angustias Romero; Juan M. Salas; Diego J. Cárdenas; José Molina; Miguel Quirós
• Journal of publication: Journal of Molecular Structure
• Year of publication: 1995
• Journal volume: 344
• Pages of publication: 257 - 264
• a: 10.679 ± 0.002 Å
• b: 5.814 ± 0.001 Å
• c: 13.794 ± 0.003 Å
• α: 90°
• β: 97.31 ± 0.03°
• γ: 90°
• Cell volume: 849.5 ± 0.4 ų
• Cell temperature: 293 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 significantly intense reflections: 0.081
• Weighted residual factors for significantly intense reflections: 0.035
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No