Information card for entry 2230744

Structure parameters

• Common name: 2,2'-(Thiophen-3-ylmethanetriyl)bis(3-hydroxy-5,5-dimethylcyclohex-2-enone)
• Chemical name: 3-hydroxy-2-[(2-hydroxy-4,4-dimethyl-6-oxocyclohex-1-en-1-yl)(thiophen- 3-yl)methyl]-5,5-dimethylcyclohex-2-en-1-one
• Formula: C21 H26 O4 S
• Calculated formula: C21 H26 O4 S
• SMILES: OC1=C(C(=O)CC(C1)(C)C)C(C1=C(O)CC(CC1=O)(C)C)c1ccsc1
• Title of publication: 3-Hydroxy-2-[(2-hydroxy-4,4-dimethyl-6-oxocyclohex-1-en-1-yl)(thiophen-3-yl)methyl]-5,5-dimethylcyclohex-2-en-1-one
• Authors of publication: Asad, Mohammad; Oo, Chuan-Wei; Osman, Hasnah; Rosli, Mohd Mustaqim; Fun, Hoong-Kun
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2011
• Journal volume: 67
• Journal issue: 7
• Pages of publication: o1813
• a: 20.377 ± 0.0001 Å
• b: 20.377 ± 0.0001 Å
• c: 36.9066 ± 0.0007 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 15324.4 ± 0.3 ų
• Cell temperature: 100 ± 1 K
• Ambient diffraction temperature: 100 ± 1 K
• Number of distinct elements: 4
• Space group number: 88
• Hermann-Mauguin space group symbol: I 41/a :2
• Hall space group symbol: -I 4ad
• Residual factor for all reflections: 0.0613
• Residual factor for significantly intense reflections: 0.0488
• Weighted residual factors for significantly intense reflections: 0.1235
• Weighted residual factors for all reflections included in the refinement: 0.1319
• Goodness-of-fit parameter for all reflections included in the refinement: 1.047
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: Yes