Crystallography Open Database

Information card for entry 1545199

Preview

Coordinates	1545199.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C16 H16 Cl N O
Calculated formula	C16 H16 Cl N O
Title of publication	Desulfurative Chlorination of Alkyl Phenyl Sulfides.
Authors of publication	Canestrari, Daniele; Lancianesi, Stefano; Badiola, Eider; Strinna, Chiara; Ibrahim, Hasim; Adamo, Mauro F. A.
Journal of publication	Organic letters
Year of publication	2017
Journal volume	19
Journal issue	4
Pages of publication	918 - 921
a	28.4985 ± 0.0009 Å
b	11.4777 ± 0.0004 Å
c	9.0995 ± 0.0003 Å
α	90°
β	103.188 ± 0.001°
γ	90°
Cell volume	2897.92 ± 0.17 Å³
Cell temperature	215 ± 2 K
Ambient diffraction temperature	215 ± 2 K
Number of distinct elements	5
Space group number	5
Hermann-Mauguin space group symbol	C 1 2 1
Hall space group symbol	C 2y
Residual factor for all reflections	0.0438
Residual factor for significantly intense reflections	0.0423
Weighted residual factors for significantly intense reflections	0.1148
Weighted residual factors for all reflections included in the refinement	0.1166
Goodness-of-fit parameter for all reflections included in the refinement	1.061
Diffraction radiation wavelength	1.54178 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	Yes
Has F_obs	No

Version history

Revision	Date	Message	Files
193644 (current)	2017-03-04	cif/ Updating files of 1545199 Original log message: Adding full bibliography for 1545199.cif.	1545199.cif
191216	2017-02-03	cif/ Adding structures of 1545199 via cif-deposit CGI script.	1545199.cif