Crystallography Open Database

Information card for entry 1568284

Preview

Coordinates	1568284.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C33 H27 N O3 S
Calculated formula	C33 H27 N O3 S
SMILES	S(=O)(=O)(N1c2c(oc3c2cccc3)[C@@H](c2ccc3ccccc3c2)[C@H]2[C@@H]1C=CC=CC2)c1ccc(C)cc1
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	9.7335 ± 0.001 Å
b	12.7669 ± 0.0013 Å
c	10.7629 ± 0.0011 Å
α	90°
β	90.849 ± 0.004°
γ	90°
Cell volume	1337.3 ± 0.2 Å³
Cell temperature	273 ± 2 K
Ambient diffraction temperature	273.15 K
Number of distinct elements	5
Space group number	4
Hermann-Mauguin space group symbol	P 1 21 1
Hall space group symbol	P 2yb
Residual factor for all reflections	0.0738
Residual factor for significantly intense reflections	0.054
Weighted residual factors for significantly intense reflections	0.1333
Weighted residual factors for all reflections included in the refinement	0.145
Goodness-of-fit parameter for all reflections included in the refinement	1.027
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
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.	1568284.cif
280402	2023-01-18	cif/ Adding structures of 1568280, 1568281, 1568282, 1568283, 1568284, 1568285, 1568286, 1568287 via cif-deposit CGI script.	1568284.cif