Crystallography Open Database

Information card for entry 1568286

Preview

Coordinates	1568286.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C33 H28 I N O4 S
Calculated formula	C33 H28 I N O4 S
SMILES	I[C@H]1[C@@H]2N(S(=O)(=O)c3ccc(C)cc3)c3c(oc4c3cccc4)[C@H]([C@@H]2CO[C@@H]1c1ccccc1)c1ccccc1
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	11.084 ± 0.0012 Å
b	11.2741 ± 0.001 Å
c	27.234 ± 0.003 Å
α	90°
β	90°
γ	90°
Cell volume	3403.2 ± 0.6 Å³
Cell temperature	161 ± 2 K
Ambient diffraction temperature	161 K
Number of distinct elements	6
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	0.0555
Residual factor for significantly intense reflections	0.0401
Weighted residual factors for significantly intense reflections	0.099
Weighted residual factors for all reflections included in the refinement	0.1024
Goodness-of-fit parameter for all reflections included in the refinement	1.653
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.	1568286.cif
280402	2023-01-18	cif/ Adding structures of 1568280, 1568281, 1568282, 1568283, 1568284, 1568285, 1568286, 1568287 via cif-deposit CGI script.	1568286.cif