Information card for entry 7228901

Structure parameters

• Formula: C31 H34 Br N O3
• Calculated formula: C31 H34 Br N O3
• SMILES: Brc1ccc2OC(=C([C@H](c2c1)c1cc(c(O)c(c1)C(C)(C)C)C(C)(C)C)C(=O)Nc1ccccc1)C
• Title of publication: Asymmetric synthesis of chromene skeletons via organocatalytic domino reactions of in situ generated ortho-quinone methide with malononitrile and β-functionalized ketone
• Authors of publication: Zhang, Lili; Zhou, Xiao; Li, Pengfei; Liu, Zhantao; Liu, Yang; Sun, Yong; Li, Wenjun
• Journal of publication: RSC Adv.
• Year of publication: 2017
• Journal volume: 7
• Journal issue: 62
• Pages of publication: 39216
• a: 23.095 ± 0.003 Å
• b: 9.4325 ± 0.0009 Å
• c: 14.3653 ± 0.0014 Å
• α: 90°
• β: 114.589 ± 0.003°
• γ: 90°
• Cell volume: 2845.6 ± 0.5 ų
• Cell temperature: 150 K
• Ambient diffraction temperature: 150 K
• Number of distinct elements: 5
• Space group number: 5
• Hermann-Mauguin space group symbol: C 1 2 1
• Hall space group symbol: C 2y
• Residual factor for all reflections: 0.0742
• Residual factor for significantly intense reflections: 0.0478
• Weighted residual factors for significantly intense reflections: 0.0875
• Weighted residual factors for all reflections included in the refinement: 0.0964
• Goodness-of-fit parameter for all reflections included in the refinement: 1.057
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No