Crystallography Open Database

Information card for entry 7156905

Preview

Coordinates	7156905.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C15 H11 N O2 S
Calculated formula	C15 H11 N O2 S
Title of publication	Convenient one-pot access to 2H-3-nitrothiochromenes from 2-bromobenzaldehydes, sodium sulfide and β-nitrostyrenes.
Authors of publication	Le, Thi Thu Huong; Youhei, Chitose; Le, Quy Hien; Nguyen, Thanh Binh; Mac, Dinh Hung
Journal of publication	Organic & biomolecular chemistry
Year of publication	2019
Journal volume	17
Journal issue	26
Pages of publication	6355 - 6358
a	8.9636 ± 0.0003 Å
b	10.3969 ± 0.0004 Å
c	13.4271 ± 0.0005 Å
α	90°
β	94.862 ± 0.001°
γ	90°
Cell volume	1246.82 ± 0.08 Å³
Cell temperature	100 K
Ambient diffraction temperature	100 K
Number of distinct elements	5
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	0.0344
Residual factor for significantly intense reflections	0.0296
Weighted residual factors for significantly intense reflections	0.0721
Weighted residual factors for all reflections included in the refinement	0.0747
Goodness-of-fit parameter for all reflections included in the refinement	1.06
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
225123 (current)	2019-11-08	cif/ Updating files of 7156905 Original log message: Adding full bibliography for 7156905.cif.	7156905.cif
215860	2019-06-12	cif/ Adding structures of 7156905 via cif-deposit CGI script.	7156905.cif