Crystallography Open Database

Information card for entry 1502627

Preview

Coordinates	1502627.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C27 H26 Cl N O2 S
Calculated formula	C27 H26 Cl N O2 S
SMILES	S1CC2=C(C(C3=C(N2c2ccc(C)cc2)CC(CC3=O)(C)C)c2ccc(Cl)cc2)C(=O)C1
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	14.7445 ± 0.0002 Å
b	11.168 ± 0.0002 Å
c	15.5403 ± 0.0003 Å
α	90°
β	111.725 ± 0.001°
γ	90°
Cell volume	2377.21 ± 0.07 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	0.0676
Residual factor for significantly intense reflections	0.045
Weighted residual factors for significantly intense reflections	0.1115
Weighted residual factors for all reflections included in the refinement	0.125
Goodness-of-fit parameter for all reflections included in the refinement	1.055
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.	1502627.cif
91932	2013-12-28	cif/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the range 1 CIFs.	1502627.cif
35920	2012-03-01	../uploads/cif-deposit/cod/cif Adding structures of 1502627 via cif-deposit CGI script.	1502627.cif