Crystallography Open Database

Information card for entry 7160077

Preview

Coordinates	7160077.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C17 H16 N2 O3
Calculated formula	C17 H16 N2 O3
Title of publication	Non-benzenoid <i>N</i>-aryl oxalamide: synthesis of troponyl-oxalamide peptides by Pd(II)-catalyzed C(sp<sup>3</sup>)-H functionalization of glycinamides.
Authors of publication	Jena, Chinmay K.; Sharma, Nagendra K.
Journal of publication	Organic & biomolecular chemistry
Year of publication	2024
Journal volume	22
Journal issue	33
Pages of publication	6822 - 6832
a	13.8803 ± 0.001 Å
b	13.7121 ± 0.0009 Å
c	8.213 ± 0.0005 Å
α	90°
β	104.208 ± 0.007°
γ	90°
Cell volume	1515.35 ± 0.18 Å³
Cell temperature	248 ± 50 K
Ambient diffraction temperature	248 ± 50 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	0.0697
Residual factor for significantly intense reflections	0.0433
Weighted residual factors for significantly intense reflections	0.1122
Weighted residual factors for all reflections included in the refinement	0.1252
Goodness-of-fit parameter for all reflections included in the refinement	1.045
Diffraction radiation probe	x-ray
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
294624 (current)	2024-09-06	cif/ Updating files of 7160076, 7160077, 7160078, 7160079, 7160080, 7160081 Original log message: Adding full bibliography for 7160076--7160081.cif.	7160077.cif
293590	2024-07-30	cif/ Adding structures of 7160076, 7160077, 7160078, 7160079, 7160080, 7160081 via cif-deposit CGI script.	7160077.cif