Information card for entry 4021462

Structure parameters

• Chemical name: (1R*, 3S*)-3-acetoxymethyl-1-(1-S-ethyl-oxiranyl)-3- hydroxy-cyclohexanecarboxylic acid methyl ester
• Formula: C15 H24 O6
• Calculated formula: C15 H24 O6
• SMILES: O[C@]1(CCC[C@](C1)(C(=O)OC)[C@@]1(OC1)CC)COC(=O)C.O[C@@]1(CCC[C@@](C1)(C(=O)OC)[C@]1(OC1)CC)COC(=O)C
• Title of publication: Synthesis and Structure of Hydroxyl Acids of General Structure 7,7-Alkenyl/alkynyl-5-hydroxymethyl-6-oxabicyclo[3.2.1]octane- 1-carboxylic Acid
• Authors of publication: Natalia Pérez-Hernández; Martín Febles; Cirilo Pérez; Matías L. Rodríguez; Concepción Foces-Foces; Julio D. Martín
• Journal of publication: Journal of Organic Chemistry
• Year of publication: 2006
• Journal volume: 71
• Pages of publication: 1139 - 1151
• a: 8.495 ± 0.0002 Å
• b: 9.715 ± 0.0003 Å
• c: 9.99 ± 0.0004 Å
• α: 81.011 ± 0.001°
• β: 76.269 ± 0.001°
• γ: 80.257 ± 0.002°
• Cell volume: 783.53 ± 0.04 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 3
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0852
• Residual factor for significantly intense reflections: 0.0692
• Weighted residual factors for significantly intense reflections: 0.1714
• Weighted residual factors for all reflections included in the refinement: 0.1997
• Goodness-of-fit parameter for all reflections included in the refinement: 1.042
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No