Crystallography Open Database

Information card for entry 7246939

Preview

Coordinates	7246939.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C11 H12 F N O2
Calculated formula	C11 H12 F N O2
SMILES	N1(c2cccc(F)c2CC(C1)C(=O)O)C
Title of publication	Divergent synthesis of nitrogen heterocycles via H2O-mediated hydride transfer reactions
Authors of publication	Hu, Fangzhi; Sun, Zhipeng; Pan, Mengzhe; Wang, Liang; Xu, Lubin; Liu, Xiong-Li; Li, Shuai-Shuai
Journal of publication	Green Chemistry
Year of publication	2023
Journal volume	25
Journal issue	13
Pages of publication	5134 - 5141
a	5.2503 ± 0.0005 Å
b	16.2082 ± 0.0013 Å
c	12.1305 ± 0.0019 Å
α	90°
β	99.976 ± 0.013°
γ	90°
Cell volume	1016.7 ± 0.2 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	5
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	0.1142
Residual factor for significantly intense reflections	0.0665
Weighted residual factors for significantly intense reflections	0.1672
Weighted residual factors for all reflections included in the refinement	0.2021
Goodness-of-fit parameter for all reflections included in the refinement	1.031
Diffraction radiation wavelength	1.54184 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
286143 (current)	2023-09-05	cif/ Updating files of 7246939 Original log message: Adding full bibliography for 7246939.cif.	7246939.cif
284635	2023-06-29	cif/ Adding structures of 7246939 via cif-deposit CGI script.	7246939.cif