Information card for entry 2004966

Structure parameters

• Chemical name: (1S,6R,9S)-6-Benzamido-9-hydroxymethyl-8-oxabicyclo[4.3.0]non-3-en-7-one
• Formula: C16 H17 N O4
• Calculated formula: C16 H17 N O4
• SMILES: O=C1O[C@@H]([C@@H]2[C@]1(NC(=O)c1ccccc1)CC=CC2)CO
• Title of publication: A Lactone Derived from an Amino Acid with a Cyclohexyl Skeleton: (1<i>S</i>,6<i>R</i>,9<i>S</i>)-6-Benzamido-9-hydroxymethyl-8-oxabicyclo[4.3.0]non-3-en-7-one
• Authors of publication: Buñuel, E.; Cativiela, C.; Díaz-de-Villegas, M. D.; Gálvez, J. A.
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 1996
• Journal volume: 52
• Journal issue: 6
• Pages of publication: 1456 - 1458
• a: 6.884 ± 0.001 Å
• b: 8.809 ± 0.002 Å
• c: 12.17 ± 0.002 Å
• α: 90°
• β: 91.99 ± 0.03°
• γ: 90°
• Cell volume: 737.6 ± 0.2 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 4
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.0637
• Residual factor for significantly intense reflections: 0.0396
• Weighted residual factors for all reflections: 0.133
• Weighted residual factors for significantly intense reflections: 0.0908
• Goodness-of-fit parameter for all reflections: 1.039
• Goodness-of-fit parameter for significantly intense reflections: 1.077
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No