Crystallography Open Database

Information card for entry 7154083

Preview

Coordinates	7154083.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C14 H17 Cl O2
Calculated formula	C14 H15 Cl O2
SMILES	Clc1c(cc2oc(c(c(=O)c2c1C)C)CC)C
Title of publication	Lewis acid promoted construction of chromen-4-one and isoflavone scaffolds via regio- and chemoselective domino Friedel-Crafts acylation/Allan-Robinson reaction.
Authors of publication	Chanda, Tanmoy; Chowdhury, Sushobhan; Koley, Suvajit; Anand, Namrata; Singh, Maya Shankar
Journal of publication	Organic & biomolecular chemistry
Year of publication	2014
Journal volume	12
Journal issue	45
Pages of publication	9216 - 9222
a	4.433 ± 0.006 Å
b	13.761 ± 0.01 Å
c	10.298 ± 0.01 Å
α	90°
β	92.05 ± 0.12°
γ	90°
Cell volume	627.8 ± 1.1 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	4
Space group number	1
Hermann-Mauguin space group symbol	P 1
Hall space group symbol	P 1
Residual factor for all reflections	0.0657
Residual factor for significantly intense reflections	0.0459
Weighted residual factors for significantly intense reflections	0.1124
Weighted residual factors for all reflections included in the refinement	0.1344
Goodness-of-fit parameter for all reflections included in the refinement	0.982
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
180326 (current)	2016-03-26	cif/7/15/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 7/15/40.	7154083.cif
126529	2014-11-06	cif/ Updating files of 7154083, 7154084 Original log message: Adding full bibliography for 7154083--7154084.cif.	7154083.cif
123918	2014-09-17	cif/ Adding structures of 7154083 via cif-deposit CGI script.	7154083.cif