Information card for entry 4033467

Structure parameters

• Formula: C32 H36 O5
• Calculated formula: C32 H36 O5
• SMILES: O([C@@H]1[C@@](O)(C=C)[C@@H]([C@H](O)[C@@H](OCc2ccccc2)[C@H]1OCc1ccccc1)CC=C)Cc1ccccc1
• 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: 8.9952 ± 0.0005 Å
• b: 10.1174 ± 0.0006 Å
• c: 15.183 ± 0.0008 Å
• α: 90°
• β: 90.099 ± 0.005°
• γ: 90°
• Cell volume: 1381.77 ± 0.13 ų
• Cell temperature: 100 ± 0.16 K
• Ambient diffraction temperature: 100 ± 0.16 K
• Number of distinct elements: 3
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.0524
• Residual factor for significantly intense reflections: 0.042
• Weighted residual factors for significantly intense reflections: 0.0837
• Weighted residual factors for all reflections included in the refinement: 0.0897
• Goodness-of-fit parameter for all reflections included in the refinement: 1.049
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No