Information card for entry 2239696

Structure parameters

• Chemical name: 2-[(3<i>S</i>,3a<i>S</i>,5<i>R</i>,8<i>S</i>,8a<i>S</i>)-3,8-Dimethylhexahydro-1<i>H</i>,4<i>H</i>-3a,8a-epoxyazulen-5-yl]propan-2-ol
• Formula: C15 H26 O2
• Calculated formula: C15 H26 O2
• SMILES: O1[C@@]23CC[C@H](C)[C@]13C[C@@H](CC[C@@H]2C)C(O)(C)C
• Title of publication: 2-[(3<i>S</i>,3a<i>S</i>,5<i>R</i>,8<i>S</i>,8a<i>S</i>)-3,8-Dimethylhexahydro-1<i>H</i>,4<i>H</i>-3a,8a-epoxyazulen-5-yl]propan-2-ol
• Authors of publication: Burrett, Stacey; Taylor, Dennis K.; Tiekink, Edward R. T.
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2014
• Journal volume: 70
• Journal issue: 7
• Pages of publication: o776 - o777
• a: 7.4461 ± 0.0001 Å
• b: 11.0289 ± 0.0002 Å
• c: 33.7892 ± 0.0006 Å
• α: 90°
• β: 90.579 ± 0.002°
• γ: 90°
• Cell volume: 2774.7 ± 0.08 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 3
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.1039
• Residual factor for significantly intense reflections: 0.1021
• Weighted residual factors for significantly intense reflections: 0.2759
• Weighted residual factors for all reflections included in the refinement: 0.278
• Goodness-of-fit parameter for all reflections included in the refinement: 1.02
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes