Crystallography Open Database

Information card for entry 1568487

Preview

Coordinates	1568487.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C31 H25 Cl N4 O3 S
Calculated formula	C31 H25 Cl N4 O3 S
Title of publication	Fungicide-inspired precursors of π-allylpalladium intermediates for palladium-catalyzed decarboxylative cycloadditions.
Authors of publication	Li, Kuan; Zhen, Shuo; Wang, Wang; Du, Juan; Yu, Songcheng; Wu, Yongjun; Guo, Hongchao
Journal of publication	Chemical science
Year of publication	2023
Journal volume	14
Journal issue	11
Pages of publication	3024 - 3029
a	11.6897 ± 0.0006 Å
b	8.7462 ± 0.0004 Å
c	27.9426 ± 0.0014 Å
α	90°
β	97.984 ± 0.003°
γ	90°
Cell volume	2829.2 ± 0.2 Å³
Cell temperature	297 ± 2 K
Ambient diffraction temperature	297 K
Number of distinct elements	6
Space group number	4
Hermann-Mauguin space group symbol	P 1 21 1
Hall space group symbol	P 2yb
Residual factor for all reflections	0.0606
Residual factor for significantly intense reflections	0.0455
Weighted residual factors for significantly intense reflections	0.1071
Weighted residual factors for all reflections included in the refinement	0.1176
Goodness-of-fit parameter for all reflections included in the refinement	1.096
Diffraction radiation wavelength	1.54178 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
282289 (current)	2023-04-04	cif/ Updating files of 1568487, 1568488, 1568489 Original log message: Adding full bibliography for 1568487--1568489.cif.	1568487.cif
281074	2023-02-22	cif/ Adding structures of 1568487, 1568488, 1568489 via cif-deposit CGI script.	1568487.cif