Information card for entry 8106138

Structure parameters

• Chemical name: 8-chloro-7-ethyl-1,3-dimethyl-1H-purine-2,6(3H,7H)-dione
• Formula: C9 H11 Cl N4 O2
• Calculated formula: C9 H11 Cl N4 O2
• SMILES: Clc1nc2N(C(=O)N(C(=O)c2n1CC)C)C
• Title of publication: The crystal structure of 8-chloro-7-ethyl-1,3-dimethyl-1H-purine-2,6(3H,7H)-dione, C9H11ClN4O2
• Authors of publication: Ali, Syed Saeed; Al-Obaid, Abdulrahman M.; Hosten, Eric C.; Bari, Ahmed
• Journal of publication: Zeitschrift für Kristallographie - New Crystal Structures
• Year of publication: 2018
• Journal volume: 233
• Journal issue: 2
• Pages of publication: 317 - 318
• a: 8.9735 ± 0.0004 Å
• b: 12.2946 ± 0.0007 Å
• c: 19.3751 ± 0.0011 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2137.6 ± 0.2 ų
• Cell temperature: 200 ± 2 K
• Ambient diffraction temperature: 200 ± 2 K
• Number of distinct elements: 5
• Space group number: 61
• Hermann-Mauguin space group symbol: P b c a
• Hall space group symbol: -P 2ac 2ab
• Residual factor for all reflections: 0.0435
• Residual factor for significantly intense reflections: 0.0355
• Weighted residual factors for significantly intense reflections: 0.1001
• Weighted residual factors for all reflections included in the refinement: 0.1087
• Goodness-of-fit parameter for all reflections included in the refinement: 1.072
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No