Information card for entry 4024690

Structure parameters

• Formula: C24 H29 Cl O
• Calculated formula: C24 H29 Cl O
• SMILES: Clc1ccc([C@H](O)[C@H](C=C=C(CC)CCCCC)c2ccccc2)cc1.Clc1ccc([C@@H](O)[C@@H](C=C=C(CC)CCCCC)c2ccccc2)cc1
• 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: 16.892 ± 0.003 Å
• b: 5.298 ± 0.0009 Å
• c: 25.513 ± 0.005 Å
• α: 90°
• β: 108.086 ± 0.004°
• γ: 90°
• Cell volume: 2170.4 ± 0.7 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.1583
• Residual factor for significantly intense reflections: 0.0626
• Weighted residual factors for significantly intense reflections: 0.1343
• Weighted residual factors for all reflections included in the refinement: 0.164
• Goodness-of-fit parameter for all reflections included in the refinement: 0.789
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No