Crystallography Open Database

Information card for entry 1543894

Preview

Coordinates	1543894.cif
Original paper (by DOI)	HTML

Structure parameters

Chemical name	cy-hybrid-P2
Formula	C21 H14 N2 O2 S
Calculated formula	C21 H14 N2 O2 S
SMILES	s1c(nc2c1cccc2)c1c(O)c(ccc1)c1oc2c(n1)ccc(c2)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	4.6897 ± 0.0007 Å
b	12.449 ± 0.003 Å
c	15.119 ± 0.004 Å
α	109.35 ± 0.02°
β	96.794 ± 0.016°
γ	99.101 ± 0.016°
Cell volume	808.4 ± 0.3 Å³
Cell temperature	150 ± 2 K
Ambient diffraction temperature	150 ± 2 K
Number of distinct elements	5
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.1509
Residual factor for significantly intense reflections	0.1127
Weighted residual factors for significantly intense reflections	0.2996
Weighted residual factors for all reflections included in the refinement	0.3289
Goodness-of-fit parameter for all reflections included in the refinement	1.188
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
214153 (current)	2019-03-18	cif/1 Fixing Z values and formulae	1543894.cif
196319	2017-05-06	cif/ Updating files of 1543891, 1543892, 1543893, 1543894 Original log message: Adding full bibliography for 1543891--1543894.cif.	1543894.cif
191538	2017-02-04	cif/ Updating files of 1543891, 1543892, 1543893, 1543894 Original log message: Adding full bibliography for 1543891--1543894.cif.	1543894.cif
185795	2016-08-13	cif/ Adding structures of 1543891, 1543892, 1543893, 1543894 via cif-deposit CGI script.	1543894.cif