Information card for entry 7121204

Structure parameters

• Formula: C29 H23 Br N2 O2
• Calculated formula: C29 H23 Br N2 O2
• SMILES: Brc1ccc(c2nn(c3OC(=C4C(=O)CCC[C@H]4c23)Cc2ccccc2)c2ccccc2)cc1
• Title of publication: C6' steric bulk of cinchona alkaloid enables an enantioselective Michael addition/annulation sequence toward pyranopyrazoles.
• Authors of publication: Bao, Xiaoze; Wei, Shiqiang; Qu, Jingping; Wang, Baomin
• Journal of publication: Chemical communications (Cambridge, England)
• Year of publication: 2018
• Journal volume: 54
• Journal issue: 16
• Pages of publication: 2028 - 2031
• a: 15.6759 ± 0.0003 Å
• b: 10.396 ± 0.0002 Å
• c: 14.9375 ± 0.0002 Å
• α: 90°
• β: 102.563 ± 0.001°
• γ: 90°
• Cell volume: 2376.03 ± 0.07 ų
• Cell temperature: 298 ± 2 K
• Ambient diffraction temperature: 298 ± 2 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: 0.0367
• Residual factor for significantly intense reflections: 0.0308
• Weighted residual factors for significantly intense reflections: 0.0774
• Weighted residual factors for all reflections included in the refinement: 0.08
• Goodness-of-fit parameter for all reflections included in the refinement: 1.023
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No