Information card for entry 8100847

Structure parameters

• Formula: C16 H21 N O4
• Calculated formula: C16 H21 N O4
• SMILES: N1(OC[C@H]2[C@H]3[C@@H]([C@H]([C@@H]12)O)OC(O3)(C)C)Cc1ccccc1
• Title of publication: Crystal structure of (3aS,4S,5R,6S,6aS)-1-benzyl-4,5,6-trihydroxy- 4,5-O-isopropylidene-3,3a,4,5,6,6a-hexahydro-1H-cyclopent[c]-isoxazole, C~16~H~21~NO~4~
• Authors of publication: Henkel, Sonja; Kleban, Martin; Jäger, Volker
• Journal of publication: Zeitschrift für Kristallographie - New Crystal Structures
• Year of publication: 2001
• Journal volume: 216
• Journal issue: 1
• Pages of publication: 89 - 90
• a: 7.932 ± 0.001 Å
• b: 10.312 ± 0.001 Å
• c: 18.524 ± 0.002 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1515.2 ± 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: 0.0482
• Weighted residual factors for significantly intense reflections: 0.1281
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No