Information card for entry 8101591

Structure parameters

• Common name: (S)-3,6,8-trimethylcaffolide
• Formula: C8 H9 N3 O5
• Calculated formula: C8 H9 N3 O5
• SMILES: O1C(=O)N(C)C(=O)[C@]21N(C)C(=O)N(C)C2=O
• Title of publication: Crystal structure of (S)-1-oxa-3,6,8-triaza-3,6,8-trimethylspiro- [4.4]nonane-2,4,7,9-tetraone, C~8~H~9~N~3~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: 533 - 534
• a: 9.429 ± 0.002 Å
• b: 9.429 ± 0.002 Å
• c: 19.234 ± 0.004 Å
• α: 90°
• β: 90°
• γ: 120°
• Cell volume: 1480.9 ± 0.5 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 4
• Space group number: 170
• Hermann-Mauguin space group symbol: P 65
• Hall space group symbol: P 65
• Residual factor for significantly intense reflections: 0.0356
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No