Crystallography Open Database

Information card for entry 1513761

Preview

Coordinates	1513761.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C17 H12 O3 S
Calculated formula	C17 H12 O3 S
SMILES	O=C1COC2=C(Oc3c(C2=C1)cc(C)cc3)c1cscc1
Title of publication	One-shot photochemical synthesis of 5-(thiophen-3-yl)pyrano[2,3-c]chromen-2(3H)-ones from 3-propynyloxy-chromenones: a case of an intramolecular Paterno-Buchi reaction.
Authors of publication	Jindal, Pooja; Bhatia, Rimpy; Khullar, Sadhika; Mandal, Sanjay K.; Kamboj, Ramesh C.
Journal of publication	Photochemical & photobiological sciences : Official journal of the European Photochemistry Association and the European Society for Photobiology
Year of publication	2014
Journal volume	13
Journal issue	3
Pages of publication	488 - 491
a	5.0173 ± 0.0005 Å
b	14.9931 ± 0.0014 Å
c	18.012 ± 0.002 Å
α	90°
β	93.897 ± 0.007°
γ	90°
Cell volume	1351.8 ± 0.2 Å³
Cell temperature	296 ± 2 K
Ambient diffraction temperature	296 ± 2 K
Number of distinct elements	4
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	0.1001
Residual factor for significantly intense reflections	0.0526
Weighted residual factors for significantly intense reflections	0.139
Weighted residual factors for all reflections included in the refinement	0.1733
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.	1513761.cif
105763	2014-03-12	cif/ Adding structures of 1513761 via cif-deposit CGI script.	1513761.cif