Information card for entry 7154790

Structure parameters

• Formula: C15 H25 N O3
• Calculated formula: C15 H25 N O3
• SMILES: O1C(=O)N([C@@H](C1(C)C)C(C)C)C(=O)[C@@H](CCC=C)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: 7.7556 ± 0.0012 Å
• b: 10.679 ± 0.0015 Å
• c: 9.8996 ± 0.0016 Å
• α: 90°
• β: 107.033 ± 0.004°
• γ: 90°
• Cell volume: 783.9 ± 0.2 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 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 all reflections: 0.0485
• Residual factor for significantly intense reflections: 0.0478
• Weighted residual factors for significantly intense reflections: 0.1168
• Weighted residual factors for all reflections included in the refinement: 0.1176
• Goodness-of-fit parameter for all reflections included in the refinement: 0.891
• Diffraction radiation wavelength: 1.54187 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No