Crystallography Open Database

Information card for entry 7159823

Preview

Coordinates	7159823.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C9 H9 N O2
Calculated formula	C9 H9 N O2
SMILES	N1C(=O)C(O)(c2c1cccc2)C
Title of publication	Electro-oxidative intermolecular C<sub>SP<sup>2</sup></sub>-H amination of heteroarenes <i>via</i> proton-coupled electron transfer.
Authors of publication	Liu, Shuai; Liu, Xin; Zhang, Tian-Shu; Bao, Xiaoyu; Sheng, Xiaoyu; Qi, Zhenjie; Jiang, Dongfang
Journal of publication	Organic & biomolecular chemistry
Year of publication	2024
Journal volume	22
Journal issue	13
Pages of publication	2549 - 2553
a	7.2336 ± 0.0008 Å
b	10.6828 ± 0.0011 Å
c	10.9368 ± 0.0012 Å
α	90°
β	101.791 ± 0.004°
γ	90°
Cell volume	827.31 ± 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	0.1081
Residual factor for significantly intense reflections	0.0795
Weighted residual factors for significantly intense reflections	0.1824
Weighted residual factors for all reflections included in the refinement	0.1982
Goodness-of-fit parameter for all reflections included in the refinement	1.095
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
291046 (current)	2024-04-05	cif/ Updating files of 7159823, 7159824 Original log message: Adding full bibliography for 7159823--7159824.cif.	7159823.cif
290009	2024-02-29	cif/ Adding structures of 7159823, 7159824 via cif-deposit CGI script.	7159823.cif