Crystallography Open Database

Information card for entry 1518627

Preview

Coordinates	1518627.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C21 H20 Cl N O3
Calculated formula	C21 H20 Cl N O3
SMILES	C1(=C(C(=O)CC1c1ccc(cc1)Cl)Nc1ccc(cc1)C)C(=O)OCC
Title of publication	Base-Promoted Oxidative C-H Functionalization of α-Amino Carbonyl Compounds under Mild Metal-Free Conditions: Using Molecular Oxygen as the Oxidant.
Authors of publication	Li, Lei; Zhao, Yu-Long; Wang, Qian; Lin, Tao; Liu, Qun
Journal of publication	Organic letters
Year of publication	2015
Journal volume	17
Journal issue	2
Pages of publication	370 - 373
a	15.6314 ± 0.0015 Å
b	21.884 ± 0.002 Å
c	11.7948 ± 0.0012 Å
α	90°
β	108.565 ± 0.002°
γ	90°
Cell volume	3824.8 ± 0.6 Å³
Cell temperature	296 ± 2 K
Ambient diffraction temperature	296 ± 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	0.0722
Residual factor for significantly intense reflections	0.0448
Weighted residual factors for significantly intense reflections	0.1044
Weighted residual factors for all reflections included in the refinement	0.1182
Goodness-of-fit parameter for all reflections included in the refinement	1.012
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
176435 (current)	2016-02-14	cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries from ranges 1, 2.	1518627.cif
130408	2015-02-04	cif/ Adding structures of 1518627 via cif-deposit CGI script.	1518627.cif