Crystallography Open Database

Information card for entry 4030303

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Structure parameters

Formula	C21 H19 N O
Calculated formula	C21 H19 N O
SMILES	O=C(N(Cc1ccccc1)Cc1ccccc1)c1ccccc1
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	5.7438 ± 0.0003 Å
b	18.2969 ± 0.001 Å
c	15.3844 ± 0.0008 Å
α	90°
β	90.528 ± 0.004°
γ	90°
Cell volume	1616.74 ± 0.15 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	0.0779
Residual factor for significantly intense reflections	0.0438
Weighted residual factors for significantly intense reflections	0.0969
Weighted residual factors for all reflections included in the refinement	0.1122
Goodness-of-fit parameter for all reflections included in the refinement	1.021
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
301828 (current)	2025-08-20	Add cross-references to PubChem compounds in COD range 4/03/ Each referenced PubChem compound corresponds to the full crystal structure.	4030303.cif
178482	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.	4030303.cif
130732	2015-02-04	cif/ Updating files of 4030302, 4030303 Original log message: Adding full bibliography for 4030302--4030303.cif.	4030303.cif
128334	2014-12-06	cif/ Adding structures of 4030303 via cif-deposit CGI script.	4030303.cif