Information card for entry 4027836

Structure parameters

• Formula: C21 H36 O2
• Calculated formula: C21 H36 O2
• SMILES: [C@H](C(C#CC(C)(C)C)[C@H](C1CCCCC1)O)(C1CCCCC1)O
• Title of publication: Three-Carbon Homologation of Diorganozincs with Lithiated Acetylenic Epoxides
• Authors of publication: Aurélien Denichoux; Laurent Debien; Mathieu Cyklinsky; Malika Kaci; Fabrice Chemla; Franck Ferreira; Alejandro Pérez-Luna
• Journal of publication: Journal of Organic Chemistry
• Year of publication: 2013
• Journal volume: 78
• Pages of publication: 134 - 145
• a: 9.7491 ± 0.0015 Å
• b: 21.6842 ± 0.0017 Å
• c: 9.9916 ± 0.0014 Å
• α: 90°
• β: 105.495 ± 0.011°
• γ: 90°
• Cell volume: 2035.5 ± 0.5 ų
• Cell temperature: 250 K
• Ambient diffraction temperature: 250 K
• Number of distinct elements: 3
• 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: 0.1055
• Residual factor for significantly intense reflections: 0.0511
• Weighted residual factors for all reflections: 0.0921
• Weighted residual factors for significantly intense reflections: 0.0571
• Weighted residual factors for all reflections included in the refinement: 0.0571
• Goodness-of-fit parameter for all reflections included in the refinement: 1.0129
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No