Crystallography Open Database

Information card for entry 1543893

Preview

Coordinates	1543893.cif
Original paper (by DOI)	HTML

Structure parameters

Common name	chenying
Chemical name	cy-P3-NHAc-thiazole
Formula	C15 H12 N2 O2 S
Calculated formula	C15 H12 N2 O2 S
SMILES	s1c2ccccc2nc1c1ccccc1ONC(=O)C
Title of publication	Unified synthesis of mono/bis-arylated phenols via Rh(III)-catalyzed dehydrogenative coupling.
Authors of publication	Wu, Qian; Chen, Ying; Yan, Dingyuan; Zhang, Muyue; Lu, Yi; Sun, Wei-Yin; Zhao, Jing
Journal of publication	Chemical science
Year of publication	2017
Journal volume	8
Journal issue	1
Pages of publication	169 - 173
a	4.7941 ± 0.0007 Å
b	15.333 ± 0.002 Å
c	17.698 ± 0.003 Å
α	90°
β	90°
γ	90°
Cell volume	1300.9 ± 0.3 Å³
Cell temperature	150 ± 2 K
Ambient diffraction temperature	150 ± 2 K
Number of distinct elements	5
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	0.0895
Residual factor for significantly intense reflections	0.0567
Weighted residual factors for significantly intense reflections	0.1193
Weighted residual factors for all reflections included in the refinement	0.1374
Goodness-of-fit parameter for all reflections included in the refinement	1.042
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
214153 (current)	2019-03-18	cif/1 Fixing Z values and formulae	1543893.cif
196319	2017-05-06	cif/ Updating files of 1543891, 1543892, 1543893, 1543894 Original log message: Adding full bibliography for 1543891--1543894.cif.	1543893.cif
191538	2017-02-04	cif/ Updating files of 1543891, 1543892, 1543893, 1543894 Original log message: Adding full bibliography for 1543891--1543894.cif.	1543893.cif
185795	2016-08-13	cif/ Adding structures of 1543891, 1543892, 1543893, 1543894 via cif-deposit CGI script.	1543893.cif