Information card for entry 4021457

Structure parameters

• Chemical name: (1R*, 5R*, 7S*)-7-ethyl-5-hydroxymethyl-7-vinyl-6- oxabicyclo[3.2.1]octane-1-carboxylic acid
• Formula: C13 H14 O4
• Calculated formula: C13 H20 O4
• SMILES: O1[C@@]2(CCC[C@](C2)(C(=O)O)[C@@]1(C=C)CC)CO.O1[C@]2(CCC[C@@](C2)(C(=O)O)[C@]1(C=C)CC)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: 7.686 ± 0.003 Å
• b: 7.823 ± 0.002 Å
• c: 12.384 ± 0.002 Å
• α: 108.9 ± 0.014°
• β: 89.388 ± 0.016°
• γ: 108.722 ± 0.013°
• Cell volume: 663.6 ± 0.3 ų
• Cell temperature: 170 ± 2 K
• Ambient diffraction temperature: 170 ± 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: 0.1063
• Residual factor for significantly intense reflections: 0.1026
• Weighted residual factors for significantly intense reflections: 0.2394
• Weighted residual factors for all reflections included in the refinement: 0.2417
• Goodness-of-fit parameter for all reflections included in the refinement: 1.063
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No