Information card for entry 2234304

Structure parameters

• Chemical name: <i>rac</i>-[3-Hydroxy-6,9-dimethyl-6-(4-methylpent-3-en-1-yl)-6a,7,8,9,10,10a- hexahydro-6<i>H</i>-1,9-epoxybenzo[<i>c</i>]chromen-4-yl](phenyl)methanone
• Formula: C28 H32 O4
• Calculated formula: C28 H32 O4
• SMILES: O=C(c1ccccc1)c1c(O)cc2O[C@@]3(CC[C@@H]4[C@](Oc1c2[C@@H]4C3)(CCC=C(C)C)C)C.O=C(c1ccccc1)c1c(O)cc2O[C@]3(CC[C@H]4[C@@](Oc1c2[C@H]4C3)(CCC=C(C)C)C)C
• Title of publication: <i>rac</i>-[3-Hydroxy-6,9-dimethyl-6-(4-methylpent-3-en-1-yl)-6a,7,8,9,10,10a-hexahydro-6<i>H</i>-1,9-epoxybenzo[<i>c</i>]chromen-4-yl](phenyl)methanone
• Authors of publication: Ee, Gwendoline Cheng Lian; Teh, Soek Sin; Kwong, Huey Chong; Mohamed Tahir, Mohamed Ibrahim; Mah, Siau Hui
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2012
• Journal volume: 68
• Journal issue: 4
• Pages of publication: o1091 - o1092
• a: 6.2022 ± 0.0004 Å
• b: 7.522 ± 0.0004 Å
• c: 24.7673 ± 0.0015 Å
• α: 98.41 ± 0.005°
• β: 94.425 ± 0.005°
• γ: 94.2 ± 0.005°
• Cell volume: 1135.44 ± 0.12 ų
• Cell temperature: 150 K
• Ambient diffraction temperature: 150 K
• Number of distinct elements: 3
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0619
• Residual factor for significantly intense reflections: 0.0461
• Weighted residual factors for all reflections: 0.1168
• Weighted residual factors for significantly intense reflections: 0.1054
• Weighted residual factors for all reflections included in the refinement: 0.1165
• Goodness-of-fit parameter for all reflections included in the refinement: 0.996
• Diffraction radiation wavelength: 1.5418 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes