Crystallography Open Database

Information card for entry 4101637

Preview

Coordinates	4101637.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C15 H13 N O2
Calculated formula	C15 H13 N O2
SMILES	N(C(=O)C(=O)c1ccccc1)c1ccc(cc1)C
Title of publication	Dioxygen activation under ambient conditions: Cu-catalyzed oxidative amidation-diketonization of terminal alkynes leading to alpha-ketoamides.
Authors of publication	Zhang, Chun; Jiao, Ning
Journal of publication	Journal of the American Chemical Society
Year of publication	2010
Journal volume	132
Journal issue	1
Pages of publication	28 - 29
a	6.6869 ± 0.0012 Å
b	13.862 ± 0.003 Å
c	13.166 ± 0.002 Å
α	90°
β	97.899 ± 0.004°
γ	90°
Cell volume	1208.8 ± 0.4 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	4
Space group number	4
Hermann-Mauguin space group symbol	P 1 21 1
Hall space group symbol	P 2yb
Residual factor for all reflections	0.0489
Residual factor for significantly intense reflections	0.0427
Weighted residual factors for significantly intense reflections	0.1086
Weighted residual factors for all reflections included in the refinement	0.113
Goodness-of-fit parameter for all reflections included in the refinement	0.992
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
178762 (current)	2016-03-21	cif/4/10/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/10/16.	4101637.cif
91935	2013-12-29	cod/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the rest of COD CIFs.	4101637.cif
34330	2012-02-24	cif/4/ Reorganising CIF range 4 into a prefix tree.	4101637.cif
21862	2011-06-29	../uploads/cif-deposit/cod/cif Adding structures of 4101637 via cif-deposit CGI script.	4101637.cif