Information card for entry 8101537

Structure parameters

• Formula: C13 H18.5 N2 O5.25
• Calculated formula: C13 H18.5 N2 O5.25
• SMILES: N1C(=O)[C@H]([C@H]([C@@H]([C@H]1C(=O)C)C(=O)N1C(=O)OCC1)C)C.O
• Title of publication: Crystal structure of 6-acetyl-3,4-dimethyl-5-[(2-oxo-1,3-oxazolidin- 3-yl)-carbonyl]tetrahydropyridin-2(1H)-one—water (4/1), C~13~H~18~N~2~O~5~ · 0.25 H~2~O
• Authors of publication: Tinant, Bernard; Declercq, Jean-Paul; Jnoff, Eric; Ghosez, Leon
• Journal of publication: Zeitschrift für Kristallographie - New Crystal Structures
• Year of publication: 1999
• Journal volume: 214
• Journal issue: 3
• Pages of publication: 323 - 325
• a: 28.091 ± 0.004 Å
• b: 9.209 ± 0.002 Å
• c: 11.142 ± 0.002 Å
• α: 90°
• β: 97.31 ± 0.01°
• γ: 90°
• Cell volume: 2858.9 ± 0.9 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 4
• Space group number: 5
• Hermann-Mauguin space group symbol: C 1 2 1
• Hall space group symbol: C 2y
• Residual factor for significantly intense reflections: 0.0512
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No