Information card for entry 4024689

Structure parameters

• Formula: C25 H32 O4
• Calculated formula: C25 H32 O4
• SMILES: O[C@H](c1cc(OC)c(OC)c(OC)c1)[C@H](C=C=C(CC)CCC)c1ccccc1.O[C@@H](c1cc(OC)c(OC)c(OC)c1)[C@@H](C=C=C(CC)CCC)c1ccccc1
• Title of publication: Stereoselective Synthesis of β-Hydroxyallenes with Multiple Contiguous Stereogenic Centers via Aldehyde Addition to α-Alkenyl-Substituted Zirconacyclopentenes
• Authors of publication: Yebing Zhou; Jingjin Chen; Chunbin Zhao; Erjuan Wang; Yuanhong Liu; Yuxue Li
• Journal of publication: Journal of Organic Chemistry
• Year of publication: 2009
• Journal volume: 74
• Pages of publication: 5326 - 5330
• a: 8.7724 ± 0.001 Å
• b: 9.0521 ± 0.001 Å
• c: 15.5733 ± 0.0017 Å
• α: 85.833 ± 0.002°
• β: 81.05 ± 0.002°
• γ: 74.247 ± 0.002°
• Cell volume: 1175.1 ± 0.2 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 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: 0.1391
• Residual factor for significantly intense reflections: 0.0619
• Weighted residual factors for significantly intense reflections: 0.1309
• Weighted residual factors for all reflections included in the refinement: 0.1635
• Goodness-of-fit parameter for all reflections included in the refinement: 0.873
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No