Crystallography Open Database

Information card for entry 1567703

Preview

Coordinates	1567703.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C28 H25 N O2 S
Calculated formula	C28 H25 N O2 S
SMILES	S(=O)(=O)(N1[C@]([C@H](c2c1cccc2)c1ccccc1)(c1ccccc1)C)c1ccc(cc1)C
Title of publication	Palladium-catalyzed intramolecular enantioselective C(sp3)–H insertion of donor/donor carbenes
Authors of publication	Li, Wendeng; Zhang, He; Chen, Kai; Jiang, Huanfeng; Sun, Jianwei; Zhu, Shifa
Journal of publication	Chemical Science
Year of publication	2022
Journal volume	13
Journal issue	42
Pages of publication	12396 - 12402
a	10.2503 ± 0.0002 Å
b	10.2503 ± 0.0002 Å
c	18.6428 ± 0.0004 Å
α	90°
β	90°
γ	120°
Cell volume	1696.35 ± 0.06 Å³
Cell temperature	150 ± 0.1 K
Ambient diffraction temperature	150 ± 0.1 K
Number of distinct elements	5
Space group number	144
Hermann-Mauguin space group symbol	P 31
Hall space group symbol	P 31
Residual factor for all reflections	0.0303
Residual factor for significantly intense reflections	0.0299
Weighted residual factors for significantly intense reflections	0.0819
Weighted residual factors for all reflections included in the refinement	0.0828
Goodness-of-fit parameter for all reflections included in the refinement	1.046
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
278977 (current)	2022-11-07	cif/ Updating files of 1567702, 1567703, 1567704 Original log message: Adding full bibliography for 1567702--1567704.cif.	1567703.cif
278281	2022-10-01	cif/ Adding structures of 1567702, 1567703, 1567704 via cif-deposit CGI script.	1567703.cif