Crystallography Open Database

Information card for entry 1568489

Preview

Coordinates	1568489.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C27 H25 N3 O2
Calculated formula	C27 H25 N3 O2
SMILES	O=C1N(c2ccc(OC)cc2)[C@@H]([C@](C#N)([C@@]1(C=C)c1ccccc1)CN)c1ccccc1
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	9.7606 ± 0.0001 Å
b	10.331 ± 0.0001 Å
c	21.9651 ± 0.0003 Å
α	90°
β	90°
γ	90°
Cell volume	2214.89 ± 0.04 Å³
Cell temperature	173 K
Ambient diffraction temperature	173 K
Number of distinct elements	4
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	0.0344
Residual factor for significantly intense reflections	0.0309
Weighted residual factors for significantly intense reflections	0.0739
Weighted residual factors for all reflections included in the refinement	0.0755
Goodness-of-fit parameter for all reflections included in the refinement	1.04
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
282289 (current)	2023-04-04	cif/ Updating files of 1568487, 1568488, 1568489 Original log message: Adding full bibliography for 1568487--1568489.cif.	1568489.cif
281074	2023-02-22	cif/ Adding structures of 1568487, 1568488, 1568489 via cif-deposit CGI script.	1568489.cif