Information card for entry 2202527

Structure parameters

• Chemical name: 3α-feruloyltaraxerol dicholomethane
• Formula: C41 H60 Cl2 O4
• Calculated formula: C41 H60 Cl2 O4
• SMILES: COc1cc(/C=C\C(=O)O[C@@H]2CC[C@]3([C@H](C2(C)C)CC[C@@]2([C@@H]3CC[C@@]3(C2=CC[C@@]2([C@H]3CC(C)(C)CC2)C)C)C)C)ccc1O.ClCCl
• Title of publication: Absolute configuration of 3α-feruloyltaraxerol dichloromethane solvate
• Authors of publication: Suchada Chantrapromma; Hoong-Kun Fun; Ibrahim Abdul Razak; Surat Laphookhieo; Chatchanok Karalai
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2003
• Journal volume: 59
• Journal issue: 12
• Pages of publication: o1864 - o1866
• a: 12.5558 ± 0.001 Å
• b: 8.5131 ± 0.0007 Å
• c: 18.6076 ± 0.0015 Å
• α: 90°
• β: 104.834 ± 0.001°
• γ: 90°
• Cell volume: 1922.7 ± 0.3 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 4
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.0783
• Residual factor for significantly intense reflections: 0.062
• Weighted residual factors for significantly intense reflections: 0.1416
• Weighted residual factors for all reflections included in the refinement: 0.1524
• Goodness-of-fit parameter for all reflections included in the refinement: 1.112
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No