Crystallography Open Database

Information card for entry 4035741

Preview

Coordinates	4035741.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C16 H13 Cl2 N O2
Calculated formula	C16 H13 Cl2 N O2
SMILES	C(=O)(C(=O)C(c1ccc(cc1)Cl)Cl)N(c1ccccc1)C
Title of publication	Synthesis of 3-Hydroxy-4-arylquinolin-2-ones Including Viridicatol via a Darzens Condensation/Friedel-Crafts Alkylation Strategy.
Authors of publication	Mamedov, Vakhid A.; Mamedova, Vera L.; Kadyrova, Saniya F.; Galimullina, Venera R.; Khikmatova, Gul'naz Z.; Korshin, Dmitry E.; Gubaidullin, Aidar T.; Krivolapov, Dmitry B.; Rizvanov, Il'dar Kh; Bazanova, Olga B.; Sinyashin, Oleg G.; Latypov, Shamil K.
Journal of publication	The Journal of organic chemistry
Year of publication	2018
Journal volume	83
Journal issue	21
Pages of publication	13132 - 13145
a	9.868 ± 0.003 Å
b	12.526 ± 0.003 Å
c	24.997 ± 0.007 Å
α	90°
β	97.218 ± 0.003°
γ	90°
Cell volume	3065.3 ± 1.5 Å³
Cell temperature	150 ± 2 K
Ambient diffraction temperature	150 ± 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	0.0693
Residual factor for significantly intense reflections	0.0443
Weighted residual factors for significantly intense reflections	0.0956
Weighted residual factors for all reflections included in the refinement	0.1054
Goodness-of-fit parameter for all reflections included in the refinement	1.009
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
227189 (current)	2019-11-11	cif/ Adding structures of 4035741 via cif-deposit CGI script.	4035741.cif