Crystallography Open Database

Information card for entry 1569428

Preview

Coordinates	1569428.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C35 H31 N3 O4 S
Calculated formula	C35 H31 N3 O4 S
SMILES	S(=O)(=O)(c1ccc(C)cc1)c1n(/C(=C/c2ccccc2)c2c(n(c3c2cccc3)C)C(=O)NOC)c2c(c1C)cccc2
Title of publication	Rhodium-catalyzed atroposelective access to trisubstituted olefins <i>via</i> C-H bond olefination of diverse arenes.
Authors of publication	Zhu, Xiaohan; Mi, Ruijie; Yin, Jie; Wang, Fen; Li, Xingwei
Journal of publication	Chemical science
Year of publication	2023
Journal volume	14
Journal issue	29
Pages of publication	7999 - 8005
a	21.8313 ± 0.0006 Å
b	21.8313 ± 0.0006 Å
c	11.5605 ± 0.0004 Å
α	90°
β	90°
γ	120°
Cell volume	4771.6 ± 0.2 Å³
Cell temperature	255 K
Ambient diffraction temperature	255 K
Number of distinct elements	5
Space group number	170
Hermann-Mauguin space group symbol	P 65
Hall space group symbol	P 65
Residual factor for all reflections	0.0274
Residual factor for significantly intense reflections	0.0268
Weighted residual factors for significantly intense reflections	0.071
Weighted residual factors for all reflections included in the refinement	0.0715
Goodness-of-fit parameter for all reflections included in the refinement	1.053
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
286024 (current)	2023-09-05	cif/ Updating files of 1569428, 1569429, 1569430 Original log message: Adding full bibliography for 1569428--1569430.cif.	1569428.cif
284779	2023-07-05	cif/ Adding structures of 1569428, 1569429, 1569430 via cif-deposit CGI script.	1569428.cif