Crystallography Open Database

Information card for entry 7159850

Preview

Coordinates	7159850.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C25 H19 F3 N4 O
Calculated formula	C25 H19 F3 N4 O
Title of publication	Synthesis of difluoromethylated spiropyrazolones <i>via</i> [3 + 2] cycloaddition of difluoroacetohydrazonoyl bromides with alkylidene pyrazolones.
Authors of publication	Feng, Yang; Ren, Yuanyuan; Tang, Duoduo; Wang, Ke-Hu; Wang, Junjiao; Huang, Danfeng; Lv, Xiaobo; Hu, Yulai
Journal of publication	Organic & biomolecular chemistry
Year of publication	2024
Journal volume	22
Journal issue	14
Pages of publication	2797 - 2812
a	9.0184 ± 0.0001 Å
b	19.8009 ± 0.0003 Å
c	12.6774 ± 0.0002 Å
α	90°
β	101.082 ± 0.001°
γ	90°
Cell volume	2221.62 ± 0.06 Å³
Cell temperature	287.3 ± 0.2 K
Ambient diffraction temperature	287.3 ± 0.2 K
Number of distinct elements	5
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/c 1
Hall space group symbol	-P 2ybc
Residual factor for all reflections	0.0581
Residual factor for significantly intense reflections	0.0531
Weighted residual factors for significantly intense reflections	0.151
Weighted residual factors for all reflections included in the refinement	0.1555
Goodness-of-fit parameter for all reflections included in the refinement	1.085
Diffraction radiation probe	x-ray
Diffraction radiation wavelength	1.54184 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
291049 (current)	2024-04-05	cif/ Updating files of 7159847, 7159848, 7159849, 7159850 Original log message: Adding full bibliography for 7159847--7159850.cif.	7159850.cif
290505	2024-03-15	cif/ Adding structures of 7159847, 7159848, 7159849, 7159850 via cif-deposit CGI script.	7159850.cif