Information card for entry 4033469

Structure parameters

• Formula: C30 H32 O5
• Calculated formula: C30 H32 O5
• SMILES: O[C@@]12C=CC[C@@H]2[C@H](O)[C@H](OCc2ccccc2)[C@@H](OCc2ccccc2)[C@@H]1OCc1ccccc1
• Title of publication: Vinyl Grignard-Mediated Stereoselective Carbocyclization of Lactone Acetals.
• Authors of publication: Hedberg, Christinne; Estrup, Morten; Eikeland, Espen Z.; Jensen, Henrik H.
• Journal of publication: The Journal of organic chemistry
• Year of publication: 2018
• Journal volume: 83
• Journal issue: 4
• Pages of publication: 2154 - 2165
• a: 18.8918 ± 0.0003 Å
• b: 18.8918 ± 0.0003 Å
• c: 6.39506 ± 0.00013 Å
• α: 90°
• β: 90°
• γ: 120°
• Cell volume: 1976.61 ± 0.06 ų
• Cell temperature: 100 ± 0.12 K
• Ambient diffraction temperature: 100 ± 0.12 K
• Number of distinct elements: 3
• Space group number: 144
• Hermann-Mauguin space group symbol: P 31
• Hall space group symbol: P 31
• Residual factor for all reflections: 0.0635
• Residual factor for significantly intense reflections: 0.0532
• Weighted residual factors for significantly intense reflections: 0.1469
• Weighted residual factors for all reflections included in the refinement: 0.1554
• Goodness-of-fit parameter for all reflections included in the refinement: 1.078
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Diffraction radiation X-ray symbol: K-L~3~
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No