Crystallography Open Database

Information card for entry 7159849

Preview

Coordinates	7159849.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C50 H36 Cl4 F4 N8 O2
Calculated formula	C50 H36 Cl4 F4 N8 O2
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	18.9993 ± 0.0002 Å
b	11.37225 ± 0.00015 Å
c	43.5762 ± 0.0005 Å
α	90°
β	96.9104 ± 0.0011°
γ	90°
Cell volume	9346.89 ± 0.19 Å³
Cell temperature	301.71 ± 0.1 K
Ambient diffraction temperature	301.71 ± 0.1 K
Number of distinct elements	6
Space group number	15
Hermann-Mauguin space group symbol	I 1 2/a 1
Hall space group symbol	-I 2ya
Residual factor for all reflections	0.076
Residual factor for significantly intense reflections	0.0644
Weighted residual factors for significantly intense reflections	0.1957
Weighted residual factors for all reflections included in the refinement	0.2087
Goodness-of-fit parameter for all reflections included in the refinement	1.083
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.	7159849.cif
290505	2024-03-15	cif/ Adding structures of 7159847, 7159848, 7159849, 7159850 via cif-deposit CGI script.	7159849.cif