Crystallography Open Database

Information card for entry 1545293

Preview

Coordinates	1545293.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C24 H15 Cl O3 S
Calculated formula	C24 H15 Cl O3 S
SMILES	S1c2c([C@@H]3[C@H](OC4C(=O)c5c(OC=4[C@H]13)ccc(Cl)c5)c1ccccc1)cccc2.S1c2c([C@H]3[C@@H](OC4C(=O)c5c(OC=4[C@@H]13)ccc(Cl)c5)c1ccccc1)cccc2
Title of publication	Photo-reorganization of 3-alkoxy-6-chloro-2-(benzo[b]thiophen-2-yl)-4H-chromen-4-ones: A Green and Convenient Synthesis of angular pentacyclics
Authors of publication	Dalal, Aarti; Khanna, Radhika; Kumar, Parvin; Kamboj, Ramesh
Journal of publication	Photochem. Photobiol. Sci.
Year of publication	2017
a	12.409 ± 0.005 Å
b	14.149 ± 0.005 Å
c	12.409 ± 0.005 Å
α	90°
β	117.15°
γ	90°
Cell volume	1938.6 ± 1.3 Å³
Cell temperature	298 ± 2 K
Ambient diffraction temperature	298 ± 2 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	0.2719
Residual factor for significantly intense reflections	0.0695
Weighted residual factors for significantly intense reflections	0.1193
Weighted residual factors for all reflections included in the refinement	0.163
Goodness-of-fit parameter for all reflections included in the refinement	0.84
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
192267 (current)	2017-02-18	cif/ Adding structures of 1545293 via cif-deposit CGI script.	1545293.cif