Information card for entry 8100635

Structure parameters

• Formula: C16 H21 N O4
• Calculated formula: C16 H21 N O4
• SMILES: O1N([C@H]2[C@@H](C1)[C@@H](O)[C@@H]1OC(O[C@H]21)(C)C)Cc1ccccc1
• Title of publication: Crystal structure of (3aS,4R,5S,6R,6aS)-1-benzyl-4,5,6-trihydroxy- 5,6-O-isopropylidene-3,3a,4,5,6,6a-hexahydro-1H-cyclopent[c]isoxazole, C~16~H~21~NO~4~
• Authors of publication: Gültekin, Zeynep; Frey, Wolfgang; Jäger, Volker
• Journal of publication: Zeitschrift für Kristallographie - New Crystal Structures
• Year of publication: 2002
• Journal volume: 217
• Journal issue: 2
• Pages of publication: 281 - 282
• a: 39.82 ± 0.002 Å
• b: 5.3038 ± 0.0003 Å
• c: 15.4373 ± 0.0009 Å
• α: 90°
• β: 110.222 ± 0.004°
• γ: 90°
• Cell volume: 3059.3 ± 0.3 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: 0.068
• Weighted residual factors for significantly intense reflections: 0.1835
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No