Information card for entry 2022413

Structure parameters

• Common name: (20S,24R)-ocotillone
• Chemical name: (5<i>R</i>,8<i>R</i>,9<i>R</i>,10<i>R</i>,13<i>R</i>,14<i>R</i>,17<i>S</i>)-17-[(2<i>S</i>,5<i>R</i>)-5-(2-Hydroxypropan-2-yl)-2-methyloxolan-2-yl]-4,4,8,10,14-pentamethyl-1,2,5,6,7,9,11,12,13,15,16,17-dodecahydrocyclopenta[<i>a</i>]phenanthren-3-one
• Formula: C30 H50 O3
• Calculated formula: C30 H50 O3
• SMILES: O=C1CC[C@]2([C@H](C1(C)C)CC[C@@]1([C@@H]2CC[C@H]2[C@]1(CC[C@@H]2[C@]1(O[C@H](CC1)C(O)(C)C)C)C)C)C
• Title of publication: Anthelmintic flavonoids and other compounds from <i>Combretum glutinosum</i> Perr. ex DC (Combretaceae) leaves
• Authors of publication: Toklo, Placide M.; Yayi Ladekan, Eléonore; Linden, Anthony; Hounzangbe-Adote, Sylvie; Kouam, Siméon F.; Gbenou, Joachim D.
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 2021
• Journal volume: 77
• Journal issue: 9
• a: 6.37386 ± 0.00006 Å
• b: 12.10746 ± 0.00011 Å
• c: 33.8928 ± 0.0003 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2615.55 ± 0.04 ų
• Cell temperature: 160 ± 2 K
• Ambient diffraction temperature: 160 ± 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: 0.033
• Residual factor for significantly intense reflections: 0.0322
• Weighted residual factors for significantly intense reflections: 0.0883
• Weighted residual factors for all reflections included in the refinement: 0.0892
• Goodness-of-fit parameter for all reflections included in the refinement: 1.03
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes