Information card for entry 4031307

Structure parameters

• Formula: C10 H16 O3
• Calculated formula: C10 H16 O3
• SMILES: O1C(=O)C[C@]2(C([C@@H](O)C[C@@H]12)(C)C)C
• Title of publication: Enantiospecific Synthesis of Both Enantiomers of the Longtailed Mealybug Pheromone and Their Evaluation in a New Zealand Vineyard.
• Authors of publication: Ramesh, Remya; Bell, Vaughn; Twidle, Andrew M.; Gonnade, Rajesh; Reddy, D. Srinivasa
• Journal of publication: The Journal of organic chemistry
• Year of publication: 2015
• Journal volume: 80
• Journal issue: 15
• Pages of publication: 7785 - 7789
• a: 6.9872 ± 0.0007 Å
• b: 11.6575 ± 0.0012 Å
• c: 11.8586 ± 0.0012 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 965.92 ± 0.17 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 3
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.0356
• Residual factor for significantly intense reflections: 0.0329
• Weighted residual factors for significantly intense reflections: 0.0806
• Weighted residual factors for all reflections included in the refinement: 0.0824
• Goodness-of-fit parameter for all reflections included in the refinement: 1.091
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No