Information card for entry 2206897

Structure parameters

• Chemical name: (1S*,2S*,4S*)-3,3-Difluoro-2,4-dihydroxy-5,5-dimethylcyclooct-5(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](OC(=O)N(CC)CC)[C@@H]1O)(C)C.FC1(F)[C@H](O)C=CCC([C@@H](OC(=O)N(CC)CC)[C@H]1O)(C)C
• Title of publication: (1<i>S</i>*,2<i>S</i>*,4<i>S</i>*)-3,3-Difluoro-2,4-dihydroxy-5,5-dimethylcyclooct-5(<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: o3319 - o3321
• a: 7.9651 ± 0.0014 Å
• b: 6.4632 ± 0.0012 Å
• c: 15.445 ± 0.003 Å
• α: 90°
• β: 90.136 ± 0.003°
• γ: 90°
• Cell volume: 795.1 ± 0.3 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 5
• Space group number: 7
• Hermann-Mauguin space group symbol: P 1 n 1
• Hall space group symbol: P -2yac
• Residual factor for all reflections: 0.0841
• Residual factor for significantly intense reflections: 0.0817
• Weighted residual factors for significantly intense reflections: 0.2291
• Weighted residual factors for all reflections included in the refinement: 0.2304
• Goodness-of-fit parameter for all reflections included in the refinement: 1.13
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes