Information card for entry 4021460

Structure parameters

• Chemical name: (1R*, 5R*, 7S*)-7-ethyl-5-iodomethyl-7-vinyl-6- oxabicyclo[3.2.1]octane-1-carboxylic acid
• Formula: C13 H19 I O3
• Calculated formula: C13 H19 I O3
• SMILES: IC[C@@]12O[C@]([C@@](CCC1)(C2)C(=O)O)(C=C)CC.IC[C@]12O[C@@]([C@](CCC1)(C2)C(=O)O)(C=C)CC
• 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: 8.422 ± 0.002 Å
• b: 12.714 ± 0.002 Å
• c: 13.419 ± 0.004 Å
• α: 90°
• β: 100.566 ± 0.015°
• γ: 90°
• Cell volume: 1412.5 ± 0.6 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0563
• Residual factor for significantly intense reflections: 0.0472
• Weighted residual factors for significantly intense reflections: 0.1218
• Weighted residual factors for all reflections included in the refinement: 0.1286
• Goodness-of-fit parameter for all reflections included in the refinement: 0.989
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No