Crystallography Open Database

Information card for entry 1568280

Preview

Coordinates	1568280.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C32 H27 N O3 S
Calculated formula	C32 H27 N O3 S
Title of publication	Diastereodivergent <i>cis</i>- and <i>trans</i>-fused [4 + 2] annulations of cyclic 1,3-dienes and 1-azadienes <i>via</i> ligand-controlled palladium catalysis.
Authors of publication	Hu, Yuan; Huang, Jin-Yu; Yan, Ru-Jie; Chen, Zhi-Chao; Ouyang, Qin; Du, Wei; Chen, Ying-Chun
Journal of publication	Chemical science
Year of publication	2023
Journal volume	14
Journal issue	7
Pages of publication	1896 - 1901
a	13.2549 ± 0.0003 Å
b	11.5853 ± 0.0004 Å
c	17.1735 ± 0.0004 Å
α	90°
β	97.293 ± 0.002°
γ	90°
Cell volume	2615.86 ± 0.12 Å³
Cell temperature	294.93 ± 0.1 K
Ambient diffraction temperature	294.93 ± 0.1 K
Number of distinct elements	5
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/n 1
Hall space group symbol	-P 2yn
Residual factor for all reflections	0.0687
Residual factor for significantly intense reflections	0.0607
Weighted residual factors for significantly intense reflections	0.1639
Weighted residual factors for all reflections included in the refinement	0.1763
Goodness-of-fit parameter for all reflections included in the refinement	1.033
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
281378 (current)	2023-03-04	cif/ Updating files of 1568280, 1568281, 1568282, 1568283, 1568284, 1568285, 1568286, 1568287 Original log message: Adding full bibliography for 1568280--1568287.cif.	1568280.cif
280402	2023-01-18	cif/ Adding structures of 1568280, 1568281, 1568282, 1568283, 1568284, 1568285, 1568286, 1568287 via cif-deposit CGI script.	1568280.cif