Information card for entry 2226882

Structure parameters

• Common name: Pregna-1,4,20-triene-3-one
• Chemical name: (8<i>S</i>,9<i>S</i>,10<i>R</i>,13<i>R</i>,14<i>S</i>,17<i>R</i>)-10,13- dimethyl-17-vinyl-6,7,8,9,10,11,12,13,14,15,16,17-dodecahydro-3<i>H</i>- cyclopenta[<i>a</i>]phenanthren-3-one
• Formula: C21 H28 O
• Calculated formula: C21 H28 O
• SMILES: C1=CC(=O)C=C2CC[C@@H]3[C@@H]([C@@]12C)CC[C@]1([C@H]3CC[C@@H]1C=C)C
• Title of publication: Pregna-1,4,20-trien-3-one, a cytotoxic marine steroid from the marine soft coral <i>Nephthea</i> sp.
• Authors of publication: Tabot, Maria B.; Schnakenburg, Gregor; Gross, Harald
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2010
• Journal volume: 66
• Journal issue: 8
• Pages of publication: o2040 - o2041
• a: 6.967 ± 0.005 Å
• b: 11.47 ± 0.009 Å
• c: 20.891 ± 0.016 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1669 ± 2 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 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: 0.1596
• Residual factor for significantly intense reflections: 0.0627
• Weighted residual factors for significantly intense reflections: 0.1112
• Weighted residual factors for all reflections included in the refinement: 0.1424
• Goodness-of-fit parameter for all reflections included in the refinement: 0.966
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes