Crystallography Open Database

Information card for entry 4030302

Preview

Coordinates	4030302.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C17 H19 N O4
Calculated formula	C17 H19 N O4
SMILES	O(C)c1c(OC)cc(C(=O)NCc2ccccc2)cc1OC
Title of publication	Radical-Induced Metal and Solvent-Free Cross-Coupling Using TBAI-TBHP: Oxidative Amidation of Aldehydes and Alcohols with N-Chloramines via C-H Activation.
Authors of publication	Achar, Tapas Kumar; Mal, Prasenjit
Journal of publication	The Journal of organic chemistry
Year of publication	2014
Journal volume	80
Journal issue	1
Pages of publication	666
a	22.9995 ± 0.0008 Å
b	5.0912 ± 0.0002 Å
c	12.9419 ± 0.0005 Å
α	90°
β	95.103 ± 0.003°
γ	90°
Cell volume	1509.43 ± 0.1 Å³
Cell temperature	298 ± 2 K
Ambient diffraction temperature	298 ± 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	0.0576
Residual factor for significantly intense reflections	0.0399
Weighted residual factors for significantly intense reflections	0.097
Weighted residual factors for all reflections included in the refinement	0.109
Goodness-of-fit parameter for all reflections included in the refinement	1.016
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
178482 (current)	2016-03-21	cif/4/03/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/03/03.	4030302.cif
130732	2015-02-04	cif/ Updating files of 4030302, 4030303 Original log message: Adding full bibliography for 4030302--4030303.cif.	4030302.cif
128333	2014-12-06	cif/ Adding structures of 4030302 via cif-deposit CGI script.	4030302.cif