Information card for entry 4021461

Structure parameters

• Chemical name: (1R*, 5R*, 7S*)-7-(m-chlorobenzoyloxymethyl)-7-ethyl-5- hydroxymethyl-6-oxabicyclo[3.2.1]octane-1-carboxylic acid
• Formula: C20 H25 Cl O6
• Calculated formula: C20 H25 Cl O6
• SMILES: O1[C@@]2(CCC[C@](C2)(C(=O)OC)[C@@]1(CC)COC(=O)c1cccc(Cl)c1)CO.O1[C@]2(CCC[C@@](C2)(C(=O)OC)[C@]1(CC)COC(=O)c1cccc(Cl)c1)CO
• 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: 7.639 ± 0.0004 Å
• b: 8.035 ± 0.0009 Å
• c: 16.499 ± 0.0016 Å
• α: 89.13 ± 0.005°
• β: 89.221 ± 0.005°
• γ: 80.184 ± 0.006°
• Cell volume: 997.7 ± 0.16 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 4
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0954
• Residual factor for significantly intense reflections: 0.0784
• Weighted residual factors for significantly intense reflections: 0.1768
• Weighted residual factors for all reflections included in the refinement: 0.1956
• Goodness-of-fit parameter for all reflections included in the refinement: 1.083
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No