Information card for entry 2008523

Structure parameters

• Common name: acetylated illustrol
• Chemical name: 3'-14-epoxy-4',15-dioxaandrost-5-en-3β-yl acetate
• Formula: C22 H30 O5
• Calculated formula: C22 H30 O5
• SMILES: O1[C@H]2O[C@]34O[C@H]([C@@H]2[C@]4(CC[C@H]2[C@H]3CC=C3C[C@@H](OC(=O)C)CC[C@]23C)C)C1
• Title of publication: A new 14:15-seco-15-norpregnane derivative from <i>Mandevilla illustris</i> Woodson (Apocynaceae)
• Authors of publication: Vencato, Ivo; Niero, Rivaldo; Montanari, João L.; Calixto, João B.; Sant'Ana, Antonio E. G.; Yunes, Rosendo A.
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 1999
• Journal volume: 55
• Journal issue: 5
• Pages of publication: 827 - 829
• a: 8.144 ± 0.002 Å
• b: 10.004 ± 0.002 Å
• c: 24.101 ± 0.005 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1963.6 ± 0.7 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 3
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.067
• Residual factor for significantly intense reflections: 0.045
• Weighted residual factors for all reflections included in the refinement: 0.143
• Goodness-of-fit parameter for all reflections included in the refinement: 1.069
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No