Information card for entry 1545169

Structure parameters

• Chemical name: (-)-R-1-(benzyloxy)-5,5-dichloro-6-methylhept-2-yn-4-ol
• Formula: C15 H18 Cl2 O2
• Calculated formula: C15 H18 Cl2 O2
• SMILES: ClC(Cl)(C(C)C)[C@H](O)C#CCOCc1ccccc1
• Title of publication: Enantioselective Addition of Alkynes to α,α-Dichlorinated Aldehydes.
• Authors of publication: Sempere Molina, Yeshua; Ruchti, Jonathan; Carreira, Erick M.
• Journal of publication: Organic letters
• Year of publication: 2017
• Journal volume: 19
• Journal issue: 4
• Pages of publication: 743 - 745
• a: 5.9062 ± 0.0003 Å
• b: 9.1377 ± 0.0004 Å
• c: 13.7532 ± 0.0006 Å
• α: 90°
• β: 90.423 ± 0.002°
• γ: 90°
• Cell volume: 742.23 ± 0.06 ų
• Cell temperature: 100 ± 0.2 K
• Ambient diffraction temperature: 100 ± 0.2 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: 0.0423
• Residual factor for significantly intense reflections: 0.0367
• Weighted residual factors for significantly intense reflections: 0.0668
• Weighted residual factors for all reflections included in the refinement: 0.0689
• Goodness-of-fit parameter for all reflections included in the refinement: 0.975
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No