Information card for entry 7228902

Structure parameters

• Formula: C24 H27 Br N2 O2
• Calculated formula: C24 H27 Br N2 O2
• SMILES: Brc1ccc2OC(=C([C@H](c2c1)c1cc(c(O)c(c1)C(C)(C)C)C(C)(C)C)C#N)N
• 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: 10.441 ± 0.0008 Å
• b: 9.3621 ± 0.0007 Å
• c: 11.5467 ± 0.0009 Å
• α: 90°
• β: 93.816 ± 0.002°
• γ: 90°
• Cell volume: 1126.18 ± 0.15 ų
• Cell temperature: 170.03 K
• Ambient diffraction temperature: 170.03 K
• Number of distinct elements: 5
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.0534
• Residual factor for significantly intense reflections: 0.0533
• Weighted residual factors for significantly intense reflections: 0.1401
• Weighted residual factors for all reflections included in the refinement: 0.1402
• Goodness-of-fit parameter for all reflections included in the refinement: 1.076
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No