Information card for entry 4033470

Structure parameters

• Formula: C39 H38 N2 O10
• Calculated formula: C39 H38 N2 O10
• SMILES: O([C@@H]1[C@@H](OCc2ccccc2)[C@H](OCc2ccccc2)[C@](O)([C@@H]([C@@H]1OC(=O)c1cc(N(=O)=O)cc(N(=O)=O)c1)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: 7.465 ± 0.0005 Å
• b: 14.7263 ± 0.001 Å
• c: 31.5337 ± 0.0018 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 3466.6 ± 0.4 ų
• Cell temperature: 99.97 ± 0.13 K
• Ambient diffraction temperature: 99.97 ± 0.13 K
• Number of distinct elements: 4
• 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: 0.0675
• Residual factor for significantly intense reflections: 0.044
• Weighted residual factors for significantly intense reflections: 0.0781
• Weighted residual factors for all reflections included in the refinement: 0.0852
• Goodness-of-fit parameter for all reflections included in the refinement: 1.055
• Diffraction radiation wavelength: 0.7107 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No