Information card for entry 2206898

Structure parameters

• Chemical name: (1R*,3S*,8S*)-2,2-Difluoro-3,8-dihydroxy-5,5-dimethylcyclooct-4(Z)-en-1-yl N,N-diethylcarbamate
• Formula: C15 H25 F2 N O4
• Calculated formula: C15 H25 F2 N O4
• SMILES: FC1(F)[C@@H](O)C=CCC([C@H](O)[C@H]1OC(=O)N(CC)CC)(C)C.FC1(F)[C@H](O)C=CCC([C@@H](O)[C@@H]1OC(=O)N(CC)CC)(C)C
• Title of publication: (1<i>R</i>*,3<i>S</i>*,8<i>S</i>*)-2,2-Difluoro-3,8-dihydroxy-5,5-dimethylcyclooct-4(<i>Z</i>)-en-1-yl <i>N</i>,<i>N</i>-diethylcarbamate
• Authors of publication: John Fawcett; Jonathan M Percy; Stéphane Pintat; Clive A Smith; Emi Uneyama
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2005
• Journal volume: 61
• Journal issue: 10
• Pages of publication: o3322 - o3323
• a: 20.062 ± 0.014 Å
• b: 6.433 ± 0.004 Å
• c: 12.424 ± 0.009 Å
• α: 90°
• β: 97.346 ± 0.012°
• γ: 90°
• Cell volume: 1590.3 ± 1.9 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 5
• 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: 0.0457
• Residual factor for significantly intense reflections: 0.0386
• Weighted residual factors for significantly intense reflections: 0.0916
• Weighted residual factors for all reflections included in the refinement: 0.0953
• Goodness-of-fit parameter for all reflections included in the refinement: 1.045
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes