Information card for entry 7158287

Structure parameters

• Formula: C35 H23 Br O6
• Calculated formula: C35 H23 Br O6
• SMILES: Brc1cc2occ(c(=O)c2cc1)[C@@H]([C@@H](C(=O)c1ccccc1)c1c(=O)oc2c(c1)cccc2)CC(=O)c1ccccc1
• Title of publication: Asymmetric Michael reaction of 3-homoacyl coumarins with chromone-fused dienes toward enantioenriched coumarin chromone skeletons.
• Authors of publication: Yan, Juzhang; Zheng, Xiurong; Zheng, Yangqing; Zhan, Ruoting; Huang, Huicai
• Journal of publication: Organic & biomolecular chemistry
• Year of publication: 2021
• Journal volume: 19
• Journal issue: 37
• Pages of publication: 8102 - 8107
• a: 6.59045 ± 0.00005 Å
• b: 19.69096 ± 0.00012 Å
• c: 23.49012 ± 0.00017 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 3048.37 ± 0.04 ų
• Cell temperature: 100 ± 0.1 K
• Ambient diffraction temperature: 100 ± 0.1 K
• Number of distinct elements: 4
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.0467
• Residual factor for significantly intense reflections: 0.0453
• Weighted residual factors for significantly intense reflections: 0.1279
• Weighted residual factors for all reflections included in the refinement: 0.1293
• Goodness-of-fit parameter for all reflections included in the refinement: 1.045
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No