Information card for entry 2243188

Structure parameters

• Chemical name: (3a<i>S</i>,3b<i>S</i>,4a<i>S</i>,5a<i>S</i>,6<i>S</i>,7a<i>R</i>,8a<i>R</i>,8b<i>S</i>,11a<i>R</i>)-6-(Furan-3-yl)-3a,5a,8b,11a-tetramethyl-3a,4a,5,5a,6,7,7a,8b,11,11a-decahydrooxireno[2',3':4b,5]oxireno[2'',3'':2',3']cyclopenta[1',2':7,8]phenanthro[10,1-<i>bc</i>]furan-3(3a<i>H</i>)-one hemihydrate
• Formula: C26 H29 O5.5
• Calculated formula: C26 H29 O5.5
• SMILES: O=C1C=C[C@]2(COC3=C[C@@]4([C@]5(O[C@H]5C[C@@]5([C@]64O[C@@H]6C[C@H]5c4cocc4)C)[C@@]1([C@H]23)C)C)C.O
• Title of publication: Crystal structure of limonoid TS3, isolated from <i>Trichilia rubescens</i>
• Authors of publication: Kenfack Tsobnang, Patrice; Tsamo Tontsa, Armelle; Mkounga, Pierre; Ephrem Nkengfack, Augustin; Tonlé Kenfack, Ignas
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2018
• Journal volume: 74
• Journal issue: 8
• Pages of publication: 1083 - 1086
• a: 12.4711 ± 0.0002 Å
• b: 12.0986 ± 0.0002 Å
• c: 13.7645 ± 0.0002 Å
• α: 90°
• β: 91.742 ± 0.001°
• γ: 90°
• Cell volume: 2075.87 ± 0.06 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: 0.0331
• Residual factor for significantly intense reflections: 0.0313
• Weighted residual factors for significantly intense reflections: 0.0778
• Weighted residual factors for all reflections included in the refinement: 0.0797
• Goodness-of-fit parameter for all reflections included in the refinement: 1.021
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes