Information card for entry 1568935

Structure parameters

• Chemical name: (23<i>R</i>,23^1^<i>S</i>,25<i>S</i>)-23^1^,26-Epoxy-23-ethylfurost-20(22)-en-3β-ol
• Formula: C29 H46 O3
• Calculated formula: C29 H46 O3
• SMILES: C1C[C@H](O)C[C@H]2CC[C@@H]3[C@@H]([C@@]12C)CC[C@]1([C@H]3C[C@@H]2OC(=C([C@H]12)C)[C@@H]1C[C@@H](CO[C@H]1C)C)C
• Title of publication: (23R,231 S,25S)-231,26-Epoxy-23-ethylfurost-20(22)-en-3β-ol
• Authors of publication: Guerrero-Luna, Gabriel; Hernández-Linares, María-Guadalupe; Cárdenas García, Maura; Bernès, Sylvain
• Journal of publication: IUCrData
• Year of publication: 2023
• Journal volume: 8
• Journal issue: 4
• Pages of publication: x230344
• a: 6.3829 ± 0.0007 Å
• b: 12.6897 ± 0.0008 Å
• c: 15.9539 ± 0.0017 Å
• α: 90°
• β: 101.308 ± 0.008°
• γ: 90°
• Cell volume: 1267.1 ± 0.2 ų
• Cell temperature: 153 ± 1 K
• Ambient diffraction temperature: 153 ± 1 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: 0.0425
• Weighted residual factors for significantly intense reflections: 0.0656
• Weighted residual factors for all reflections included in the refinement: 0.0769
• Goodness-of-fit parameter for all reflections included in the refinement: 0.702
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.56083 Å
• Diffraction radiation type: AgKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No