Information card for entry 4033471

Structure parameters

• Formula: C42 H48 O8
• Calculated formula: C42 H48 O8
• SMILES: O([C@H]1[C@@H](OCc2ccccc2)[C@@](O)([C@H]([C@@H](OC(=O)[C@@]23OC(=O)[C@](C2(C)C)(C)CC3)[C@@H]1OCc1ccccc1)CC=C)C=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: 11.5718 ± 0.0008 Å
• b: 14.1562 ± 0.0009 Å
• c: 22.0456 ± 0.0015 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 3611.3 ± 0.4 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296.15 K
• Number of distinct elements: 3
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.0744
• Residual factor for significantly intense reflections: 0.0469
• Weighted residual factors for significantly intense reflections: 0.0996
• Weighted residual factors for all reflections included in the refinement: 0.1113
• Goodness-of-fit parameter for all reflections included in the refinement: 1.038
• Diffraction radiation wavelength: 0.56086 Å
• Diffraction radiation type: AgKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No