Crystallography Open Database

Information card for entry 1502626

Preview

Coordinates	1502626.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C17 H16 Br N O3 S
Calculated formula	C17 H16 Br N O3 S
SMILES	Brc1ccc(C2C3=C(NC(=C2C(=O)OC)C)CSCC3=O)cc1
Title of publication	One-pot combinatorial synthesis of 4-aryl-1H-thiopyrano[3,4-b]pyridine-5-one derivatives.
Authors of publication	Yao, Chang-Sheng; Wang, Cui-Hua; Jiang, Bei; Tu, Shu-Jiang
Journal of publication	Journal of combinatorial chemistry
Year of publication	2010
Journal volume	12
Journal issue	4
Pages of publication	472 - 475
a	7.9826 ± 0.0001 Å
b	15.1896 ± 0.0002 Å
c	14.0058 ± 0.0002 Å
α	90°
β	106.311 ± 0.001°
γ	90°
Cell volume	1629.89 ± 0.04 Å³
Cell temperature	296 ± 2 K
Ambient diffraction temperature	296 ± 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	0.0993
Residual factor for significantly intense reflections	0.0636
Weighted residual factors for significantly intense reflections	0.1536
Weighted residual factors for all reflections included in the refinement	0.1723
Goodness-of-fit parameter for all reflections included in the refinement	1.071
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
176729 (current)	2016-02-18	cif/ (antanas@echidna.ibt.lt) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 1.	1502626.cif
91932	2013-12-28	cif/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the range 1 CIFs.	1502626.cif
35919	2012-03-01	../uploads/cif-deposit/cod/cif Adding structures of 1502626 via cif-deposit CGI script.	1502626.cif