Crystallography Open Database

Information card for entry 7158632

Preview

Coordinates	7158632.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C22 H15 F3 N2 O4
Calculated formula	C22 H15 F3 N2 O4
Title of publication	Synthesis of 4-trifluoromethyl pyridazines <i>via</i> annulation of pyridinium ylides with trifluoroacetyl diazoester.
Authors of publication	Fang, Zheng; Teng, Yun; Yang, Huilin; Li, Rongxing; Li, Qiuhong; You, Yi; Weng, Zhiqiang
Journal of publication	Organic & biomolecular chemistry
Year of publication	2022
Journal volume	20
Journal issue	17
Pages of publication	3564 - 3569
a	28.4017 ± 0.0014 Å
b	10.6516 ± 0.0005 Å
c	14.9143 ± 0.0008 Å
α	90°
β	116.751 ± 0.002°
γ	90°
Cell volume	4029 ± 0.4 Å³
Cell temperature	296 ± 2 K
Ambient diffraction temperature	296.15 K
Number of distinct elements	5
Space group number	9
Hermann-Mauguin space group symbol	C 1 c 1
Hall space group symbol	C -2yc
Residual factor for all reflections	0.0421
Residual factor for significantly intense reflections	0.0376
Weighted residual factors for significantly intense reflections	0.0983
Weighted residual factors for all reflections included in the refinement	0.1007
Goodness-of-fit parameter for all reflections included in the refinement	1.048
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

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