Information card for entry 8101581

Structure parameters

• Formula: C11 H16 N4 O5
• Calculated formula: C11 H16 N4 O5
• SMILES: O=C1NC(=O)[C@@]23O[C@@H]([C@H](O[C@@]3(N1C)NC(=O)N2C)C)C
• Title of publication: Crystal structure of (-)-4R,5R-(2R,3R-butylenedioxy)-3,7- dimethyltetrahydropurine-2,6,8-trione, C~11~H~16~N~4~O~5~
• Authors of publication: Poje, Nevenka; Poje, Mirko; Vicković, Ivan
• Journal of publication: Zeitschrift für Kristallographie - New Crystal Structures
• Year of publication: 1999
• Journal volume: 214
• Journal issue: 4
• Pages of publication: 531 - 532
• a: 6.625 ± 0.001 Å
• b: 14.297 ± 0.004 Å
• c: 14.377 ± 0.003 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1361.8 ± 0.5 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 4
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for significantly intense reflections: 0.04
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No