Information card for entry 8100850

Structure parameters

• Formula: C12 H15 N O4
• Calculated formula: C12 H15 N O4
• SMILES: O1N([C@@H]2[C@@H](O)[C@@H](O)[C@H](O)[C@@H]2C1)c1ccccc1
• Title of publication: Crystal structure of (3aS,4R,5S,6R,6aS)-4,5,6-trihydroxy-1-phenyl- 3,3a,4,5,6,6a-hexahydro-1H-cycopent[c]-isoxazole, C~12~H~15~N~1~O~4~
• Authors of publication: Frey, Wolfgang; Hilgers, Petra; Jäger, Volker
• Journal of publication: Zeitschrift für Kristallographie - New Crystal Structures
• Year of publication: 2001
• Journal volume: 216
• Journal issue: 1
• Pages of publication: 95 - 96
• a: 5.7551 ± 0.0007 Å
• b: 5.7518 ± 0.0008 Å
• c: 34.459 ± 0.005 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1140.7 ± 0.3 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: 0.0391
• Weighted residual factors for significantly intense reflections: 0.1041
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No