Crystallography Open Database

Information card for entry 7222041

7222040 << 7222041 >> 7222042

Preview

Coordinates	7222041.cif
Original paper (by DOI)	HTML

Structure parameters

Chemical name	(4-Bromothenyl)(4-Methyl-4H-Benzo(b)(1,4)Thiazin-2-yl)Methanone
Formula	C16 H12 Br N O S
Calculated formula	C16 H12 Br N O S
SMILES	Brc1ccc(cc1)C(=O)C1=CN(c2c(S1)cccc2)C
Title of publication	Base induced synthesis of 4H-1,4-benzothiazines and their computational studies
Authors of publication	preet, Simer; Cannoo, Damanjit Singh
Journal of publication	RSC Adv.
Year of publication	2015
a	11.7172 ± 0.0019 Å
b	9.2242 ± 0.0017 Å
c	13.153 ± 0.002 Å
α	90°
β	93.15 ± 0.016°
γ	90°
Cell volume	1419.5 ± 0.4 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	6
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/n 1
Hall space group symbol	-P 2yn
Residual factor for all reflections	0.1214
Residual factor for significantly intense reflections	0.0587
Weighted residual factors for significantly intense reflections	0.113
Weighted residual factors for all reflections included in the refinement	0.1384
Goodness-of-fit parameter for all reflections included in the refinement	0.999
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
176428 (current)	2016-02-13	Replaced deprecated COD CIF data names with their more modern alternatives. The _cod_cif_authors_sg_Hall and _cod_cif_authors_sg_H-M data items were renamed to _cod_original_sg_symbol_Hall and _cod_cif_authors_sg_H-M respectively.	7222041.cif
155202	2015-09-08	cif/ Adding structures of 7222041 via cif-deposit CGI script.	7222041.cif