Information card for entry 1543991

Structure parameters

• Formula: C44 H28 O4
• Calculated formula: C44 H28 O4
• SMILES: O1C(=O)c2ccccc2[C@]21C(=C(c1ccccc1)c1ccccc1)C([C@@]12OC(=O)c2ccccc12)=C(c1ccccc1)c1ccccc1.O1C(=O)c2ccccc2[C@@]21C(=C(c1ccccc1)c1ccccc1)C([C@]12OC(=O)c2ccccc12)=C(c1ccccc1)c1ccccc1
• Title of publication: Regioselective Intermolecular [2 + 2]-Cycloaddition of α-Iodo-Unsaturated Ketones Promoted by Diisobutylaluminum Hydride.
• Authors of publication: Zhu, Hai-Tao; Ke, Sen; Zhou, Ni-Ni; Fan, Ming-Jin; Yang, De-Suo
• Journal of publication: Organic letters
• Year of publication: 2016
• Journal volume: 18
• Journal issue: 18
• Pages of publication: 4554 - 4557
• a: 7.9399 ± 0.0004 Å
• b: 20.8101 ± 0.0007 Å
• c: 19.6719 ± 0.0006 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 3250.4 ± 0.2 ų
• Cell temperature: 290.92 ± 0.1 K
• Ambient diffraction temperature: 290.92 ± 0.1 K
• Number of distinct elements: 3
• Space group number: 60
• Hermann-Mauguin space group symbol: P b c n
• Hall space group symbol: -P 2n 2ab
• Residual factor for all reflections: 0.083
• Residual factor for significantly intense reflections: 0.0529
• Weighted residual factors for significantly intense reflections: 0.1038
• Weighted residual factors for all reflections included in the refinement: 0.1201
• Goodness-of-fit parameter for all reflections included in the refinement: 1.073
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No