Crystallography Open Database

Information card for entry 7242298

Preview

Coordinates	7242298.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C17 H26 N2 O4
Calculated formula	C17 H26 N2 O4
SMILES	O=N(=O)c1ccccc1[C@@H](ON1C(CCCC1(C)C)(C)C)OC
Title of publication	Selenium-catalyzed intramolecular atom- and redox-economical transformation of o-nitrotoluenes into anthranilic acids
Authors of publication	Li, Yiming; Wang, Yuhong; Yang, Tilong; Lin, Zhenyang; Jiang, Xuefeng
Journal of publication	Green Chemistry
Year of publication	2021
Journal volume	23
Journal issue	8
Pages of publication	2986 - 2991
a	7.9048 ± 0.0001 Å
b	11.2276 ± 0.0001 Å
c	19.3205 ± 0.0002 Å
α	90°
β	90°
γ	90°
Cell volume	1714.73 ± 0.03 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	4
Space group number	19
Hermann-Mauguin space group symbol	P 21 21 21
Hall space group symbol	P 2ac 2ab
Residual factor for all reflections	0.0277
Residual factor for significantly intense reflections	0.0273
Weighted residual factors for significantly intense reflections	0.071
Weighted residual factors for all reflections included in the refinement	0.0712
Goodness-of-fit parameter for all reflections included in the refinement	1.037
Diffraction radiation probe	x-ray
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
264909 (current)	2021-05-05	cif/ Updating files of 7242297, 7242298 Original log message: Adding full bibliography for 7242297--7242298.cif.	7242298.cif
262141	2021-02-23	cif/ Adding structures of 7242297, 7242298 via cif-deposit CGI script.	7242298.cif