Information card for entry 2233206

Structure parameters

• Chemical name: 5α,6α-Epoxy-7-norcholestan-3β-yl acetate
• Formula: C28 H46 O3
• Calculated formula: C28 H46 O3
• SMILES: [C@@H]12[C@@]3([C@]4(O[C@H]4[C@H]1[C@H]1[C@](CC2)([C@@H]([C@H](C)CCCC(C)C)CC1)C)C[C@@H](OC(=O)C)CC3)C
• Title of publication: 5α,6α-Epoxy-7-norcholestan-3β-yl acetate
• Authors of publication: Andrade, L. C. R.; Paixão, J. A.; de Almeida, M. J. M.; Carvalho, J. F. S.; Cruz Silva, M. M.
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2012
• Journal volume: 68
• Journal issue: 1
• Pages of publication: o237
• a: 7.582 ± 0.0001 Å
• b: 9.7487 ± 0.0001 Å
• c: 17.8588 ± 0.0002 Å
• α: 90°
• β: 93.1792 ± 0.0018°
• γ: 90°
• Cell volume: 1318 ± 0.03 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 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: 0.105
• Residual factor for significantly intense reflections: 0.0483
• Weighted residual factors for significantly intense reflections: 0.1114
• Weighted residual factors for all reflections included in the refinement: 0.1378
• Goodness-of-fit parameter for all reflections included in the refinement: 0.957
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes