Crystallography Open Database

Information card for entry 1517914

Preview

Coordinates	1517914.cif
Original paper (by DOI)	HTML

Structure parameters

Common name	ethyl 2-(3-isopropylquinolin-2-yl)-2-methyl-3-oxo-3-phenylpropanoate
Formula	C24 H25 N O3
Calculated formula	C24 H25 N O3
SMILES	O=C(C(c1nc2c(cc1C(C)C)cccc2)(C)C(=O)OCC)c1ccccc1
Title of publication	A Convenient Allenoate-Based Synthesis of 2-Quinolin-2-yl Malonates and β-Ketoesters
Authors of publication	Selig, Philipp; Raven, William
Journal of publication	Organic letters
Year of publication	2014
Journal volume	16
Journal issue	19
Pages of publication	5192 - 5195
a	7.9543 ± 0.0008 Å
b	14.7777 ± 0.0015 Å
c	16.5747 ± 0.0017 Å
α	90°
β	91.073 ± 0.002°
γ	90°
Cell volume	1948 ± 0.3 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 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	0.0671
Residual factor for significantly intense reflections	0.0426
Weighted residual factors for significantly intense reflections	0.0913
Weighted residual factors for all reflections included in the refinement	0.1023
Goodness-of-fit parameter for all reflections included in the refinement	1.052
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.	1517914.cif
171653	2015-12-20	cod/ (antanas@echidna.ibt.lt) Removing surrounding qoutes ("'") from the _chemical_name_common tag values in multiple entries in ranges 1, 2, 4.	1517914.cif
124599	2014-10-06	cif/ Adding structures of 1517914 via cif-deposit CGI script.	1517914.cif