Crystallography Open Database

Information card for entry 7208131

7208130 << 7208131 >> 7208132

Preview

Coordinates	7208131.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C21 H18 F3 N O4
Calculated formula	C21 H18 F3 N O4
SMILES	C(c1ccc(c2c(cc3cc(c(cc3n2)OC)OC)C(=O)OCC)cc1)(F)(F)F
Title of publication	Construction of a quinoline ring via a 3-component reaction in water: crystal structure analysis and H-bonding patterns of a 2-aryl quinoline
Authors of publication	Reddy, T. Ram; Reddy, L. Srinivasula; Reddy, G. Rajeshwar; Yarbagi, Kaviraj; Lingappa, Y.; Rambabu, D.; Krishna, G. Rama; Reddy, C. Malla; Kumar, K. Shiva; Pal, Manojit
Journal of publication	Green Chemistry
Year of publication	2012
Journal volume	14
Journal issue	7
Pages of publication	1870
a	13.6247 ± 0.0014 Å
b	8.6852 ± 0.0008 Å
c	17.0833 ± 0.0019 Å
α	90°
β	112.949 ± 0.002°
γ	90°
Cell volume	1861.5 ± 0.3 Å³
Cell temperature	273 ± 2 K
Ambient diffraction temperature	273 ± 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	0.0582
Residual factor for significantly intense reflections	0.0394
Weighted residual factors for significantly intense reflections	0.0906
Weighted residual factors for all reflections included in the refinement	0.1007
Goodness-of-fit parameter for all reflections included in the refinement	1.025
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
180412 (current)	2016-03-26	cif/7/20/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 7/20/81.	7208131.cif
120112	2014-07-12	Adding DOIs to range 7 structures.	7208131.cif
62938	2012-07-09	cif/ Adding structures of 7208131 via cif-deposit CGI script.	7208131.cif