Crystallography Open Database

Information card for entry 7156213

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Structure parameters

Formula	C28 H22 Cl F3 N4 O3
Calculated formula	C28 H22 Cl F3 N4 O3
Title of publication	An organocatalytic asymmetric Mannich reaction of pyrazoleamides with cyclic trifluoromethyl ketimines: enantioselective access to dihydroquinazolinone skeletons.
Authors of publication	Luo, Yuan; Xie, Ke-Xin; Yue, Deng-Feng; Zhang, Xiao-Mei; Xu, Xiao-Ying; Yuan, Wei-Cheng
Journal of publication	Organic & biomolecular chemistry
Year of publication	2018
Journal volume	16
Journal issue	18
Pages of publication	3372 - 3375
a	10.3289 ± 0.0003 Å
b	13.752 ± 0.0004 Å
c	18.4669 ± 0.0007 Å
α	90°
β	90°
γ	90°
Cell volume	2623.09 ± 0.15 Å³
Cell temperature	290 ± 2 K
Ambient diffraction temperature	290 ± 2 K
Number of distinct elements	6
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	0.064
Residual factor for significantly intense reflections	0.0431
Weighted residual factors for significantly intense reflections	0.0942
Weighted residual factors for all reflections included in the refinement	0.104
Goodness-of-fit parameter for all reflections included in the refinement	1.033
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

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