Crystallography Open Database

Information card for entry 7157366

Preview

Coordinates	7157366.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C11 H12 N2 O
Calculated formula	C11 H12 N2 O
SMILES	N1C(=O)C(=NC1(C)C)c1ccccc1
Title of publication	Novel one-pot synthesis of imidazolinones from esters: a concise synthesis of GSK2137305.
Authors of publication	Xing, Naiguo; Huang, Jiangkun; Wang, Peng; Luo, Lan; Zheng, Shilong; He, Ling
Journal of publication	Organic & biomolecular chemistry
Year of publication	2020
Journal volume	18
Journal issue	11
Pages of publication	2175 - 2181
a	5.9234 ± 0.001 Å
b	9.2189 ± 0.0014 Å
c	19.396 ± 0.003 Å
α	90°
β	92.203 ± 0.004°
γ	90°
Cell volume	1058.4 ± 0.3 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/n 1
Hall space group symbol	-P 2yn
Residual factor for all reflections	0.0581
Residual factor for significantly intense reflections	0.0435
Weighted residual factors for significantly intense reflections	0.1057
Weighted residual factors for all reflections included in the refinement	0.1133
Goodness-of-fit parameter for all reflections included in the refinement	1.047
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
250371 (current)	2020-04-05	cif/ Updating files of 7157366 Original log message: Adding full bibliography for 7157366.cif.	7157366.cif
248483	2020-02-27	cif/ Adding structures of 7157366 via cif-deposit CGI script.	7157366.cif