Crystallography Open Database

Information card for entry 7156184

Preview

Coordinates	7156184.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C11 H12 N2 O3
Calculated formula	C11 H12 N2 O3
Title of publication	Metal-free C(sp<sup>2</sup>)-H functionalization of azoles: K<sub>2</sub>CO<sub>3</sub>/I<sub>2</sub>-mediated oxidation, imination, and amination.
Authors of publication	Das, Ranajit; Banerjee, Mainak; Rai, Rakesh Kumar; Karri, Ramesh; Roy, Gouriprasanna
Journal of publication	Organic & biomolecular chemistry
Year of publication	2018
Journal volume	16
Journal issue	23
Pages of publication	4243 - 4260
a	4.6419 ± 0.0003 Å
b	24.9757 ± 0.0017 Å
c	9.3367 ± 0.0006 Å
α	90°
β	97.371 ± 0.002°
γ	90°
Cell volume	1073.5 ± 0.12 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 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	0.1274
Residual factor for significantly intense reflections	0.0602
Weighted residual factors for significantly intense reflections	0.1125
Weighted residual factors for all reflections included in the refinement	0.1367
Goodness-of-fit parameter for all reflections included in the refinement	1.084
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
230829 (current)	2019-11-17	cif/ Updating files of 7156181, 7156182, 7156183, 7156184, 7156185, 7156186 Original log message: Adding full bibliography for 7156181--7156186.cif.	7156184.cif
207218	2018-04-04	cif/ Adding structures of 7156181, 7156182, 7156183, 7156184, 7156185, 7156186 via cif-deposit CGI script.	7156184.cif