Information card for entry 7155905

Structure parameters

• Formula: C32 H36 Br N O4
• Calculated formula: C32 H36 Br N O4
• SMILES: Brc1c(C(=O)N[C@]2(C(=O)Oc3c([C@@H]2c2cc(c(O)c(c2)C(C)(C)C)C(C)(C)C)cccc3)CC)cccc1
• Title of publication: Asymmetric synthesis of dihydrocoumarins via organocatalytic hetero-Diels-Alder reaction of ortho-quinone methides
• Authors of publication: Li, Wenjun; Zhang, Lili; Liu, Yang; Liu, Kun; Liu, Zhantao; He, Ningning
• Journal of publication: Org. Biomol. Chem.
• Year of publication: 2017
• a: 10.3304 ± 0.0005 Å
• b: 11.1679 ± 0.0005 Å
• c: 24.5971 ± 0.0012 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2837.7 ± 0.2 ų
• Cell temperature: 150 K
• Ambient diffraction temperature: 150 K
• Number of distinct elements: 5
• 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: 0.0396
• Residual factor for significantly intense reflections: 0.0337
• Weighted residual factors for significantly intense reflections: 0.0815
• Weighted residual factors for all reflections included in the refinement: 0.0848
• Goodness-of-fit parameter for all reflections included in the refinement: 1.038
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No