Information card for entry 4021463

Structure parameters

• Chemical name: (4R*, 5R*, 7S*)-4-ethyl-4,7-dihidroxy-7- hydroxymethyl-2-oxa-spiro[4.5]decan-1-one
• Formula: C12 H20 O5
• Calculated formula: C12 H20 O5
• SMILES: O[C@]1(CCC[C@]2(C1)C(=O)OC[C@]2(O)CC)CO.O[C@@]1(CCC[C@@]2(C1)C(=O)OC[C@@]2(O)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: 9.408 ± 0.0003 Å
• b: 10.167 ± 0.0003 Å
• c: 13.393 ± 0.0004 Å
• α: 90°
• β: 106.535 ± 0.001°
• γ: 90°
• Cell volume: 1228.08 ± 0.06 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 3
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0844
• Residual factor for significantly intense reflections: 0.0579
• Weighted residual factors for significantly intense reflections: 0.154
• Weighted residual factors for all reflections included in the refinement: 0.1862
• Goodness-of-fit parameter for all reflections included in the refinement: 1.06
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No