Information card for entry 7154789

Structure parameters

• Formula: C14 H24 F2 O2
• Calculated formula: C14 H24 F2 O2
• SMILES: FC1(F)CCCCCCC(=O)OC[C@@H](CCC1)C
• Title of publication: Fluorine in fragrances: exploring the difluoromethylene (CF2) group as a conformational constraint in macrocyclic musk lactones.
• Authors of publication: Corr, Michael J.; Cormanich, Rodrigo A.; von Hahmann, Cortney N.; Bühl, Michael; Cordes, David B.; Slawin, Alexandra M. Z.; O'Hagan, David
• Journal of publication: Organic & biomolecular chemistry
• Year of publication: 2016
• Journal volume: 14
• Journal issue: 1
• Pages of publication: 211 - 219
• a: 5.3073 ± 0.0014 Å
• b: 10.169 ± 0.003 Å
• c: 26.061 ± 0.007 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1406.5 ± 0.7 ų
• Cell temperature: 93 K
• Ambient diffraction temperature: 93 K
• Number of distinct elements: 4
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for significantly intense reflections: 0.0351
• Weighted residual factors for all reflections included in the refinement: 0.0843
• Goodness-of-fit parameter for all reflections included in the refinement: 1.026
• Diffraction radiation wavelength: 0.71075 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No