Crystallography Open Database

Information card for entry 1542743

Preview

Coordinates	1542743.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C22 H16 Cl N O2 S
Calculated formula	C22 H16 Cl N O2 S
SMILES	S(=O)(=O)(c1ccc(cc1)C)c1c(c2ccccc2)c2c(nc1)c(Cl)ccc2
Title of publication	tert-Butyl Hydroperoxide Mediated Cascade Synthesis of 3-Arylsulfonylquinolines.
Authors of publication	Zhang, Liangliang; Chen, Su; Gao, Yuzhen; Zhang, Pengbo; Wu, Yile; Tang, Guo; Zhao, Yufen
Journal of publication	Organic letters
Year of publication	2016
Journal volume	18
Journal issue	6
Pages of publication	1286 - 1289
a	10.375 ± 0.002 Å
b	16.767 ± 0.004 Å
c	10.757 ± 0.002 Å
α	90°
β	97.534 ± 0.004°
γ	90°
Cell volume	1855.1 ± 0.7 Å³
Cell temperature	273 ± 2 K
Ambient diffraction temperature	273 ± 2 K
Number of distinct elements	6
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/c 1
Hall space group symbol	-P 2ybc
Residual factor for all reflections	0.0766
Residual factor for significantly intense reflections	0.0644
Weighted residual factors for significantly intense reflections	0.1371
Weighted residual factors for all reflections included in the refinement	0.1434
Goodness-of-fit parameter for all reflections included in the refinement	1.156
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	1542743.cif
181454	2016-04-04	cif/ Updating files of 1542743 Original log message: Adding full bibliography for 1542743.cif.	1542743.cif
178056	2016-03-10	cif/ Adding structures of 1542743 via cif-deposit CGI script.	1542743.cif