Information card for entry 7154788

Structure parameters

• Formula: C14 H22 F4 O2
• Calculated formula: C14 H22 F4 O2
• SMILES: FC1(F)CCCCC(=O)OC[C@@H](CCC(F)(F)CC1)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: 9.1961 ± 0.0006 Å
• b: 9.1334 ± 0.0006 Å
• c: 17.5805 ± 0.0011 Å
• α: 90°
• β: 97.135 ± 0.002°
• γ: 90°
• Cell volume: 1465.18 ± 0.16 ų
• Cell temperature: 125 K
• Ambient diffraction temperature: 125 K
• Number of distinct elements: 4
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for significantly intense reflections: 0.0495
• Weighted residual factors for all reflections included in the refinement: 0.1415
• Goodness-of-fit parameter for all reflections included in the refinement: 1.058
• Diffraction radiation wavelength: 1.54187 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No