Information card for entry 4021459

Structure parameters

• Chemical name: (1R*, 5R*)-7,7-diethylnyl-5-iodomethyl-6- oxabicyclo[3.2.1]octane-1-carboxylic acid
• Formula: C13 H13 I O3
• Calculated formula: C13 H13 I O3
• SMILES: IC[C@@]12OC([C@@](CCC1)(C2)C(=O)O)(C#C)C#C.IC[C@]12OC([C@](CCC1)(C2)C(=O)O)(C#C)C#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: 8.085 ± 0.0004 Å
• b: 7.474 ± 0.0003 Å
• c: 21.798 ± 0.0011 Å
• α: 90°
• β: 91.113 ± 0.003°
• γ: 90°
• Cell volume: 1316.95 ± 0.11 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/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.088
• Residual factor for significantly intense reflections: 0.077
• Weighted residual factors for significantly intense reflections: 0.2018
• Weighted residual factors for all reflections included in the refinement: 0.216
• Goodness-of-fit parameter for all reflections included in the refinement: 1.08
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No