Crystallography Open Database

Information card for entry 7158155

Preview

Coordinates	7158155.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C24 H21 N3 O3
Calculated formula	C24 H21 N3 O3
SMILES	O(C(=O)C1(N=C(N(c2ccccc2)C1=O)c1ccccc1)Nc1ccccc1)CC
Title of publication	Access to highly functionalized imidazolones bearing α-amino acid esters <i>via</i> KOH-promoted annulation of amidines, nitrosoarenes and malonic esters.
Authors of publication	Li, Wenhui; Xin, Jie; Zhai, Pingan; Lin, Jianying; Huang, Shuangping; Gao, Wenchao; Li, Xing
Journal of publication	Organic & biomolecular chemistry
Year of publication	2021
Journal volume	19
Journal issue	29
Pages of publication	6473 - 6477
a	12.1633 ± 0.0009 Å
b	16.9191 ± 0.0014 Å
c	20.785 ± 0.0016 Å
α	90°
β	90°
γ	90°
Cell volume	4277.4 ± 0.6 Å³
Cell temperature	273 ± 2 K
Ambient diffraction temperature	273.15 K
Number of distinct elements	4
Space group number	61
Hermann-Mauguin space group symbol	P b c a
Hall space group symbol	-P 2ac 2ab
Residual factor for all reflections	0.0976
Residual factor for significantly intense reflections	0.0551
Weighted residual factors for significantly intense reflections	0.1267
Weighted residual factors for all reflections included in the refinement	0.1476
Goodness-of-fit parameter for all reflections included in the refinement	1.045
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
268912 (current)	2021-09-06	cif/ Updating files of 7158155 Original log message: Adding full bibliography for 7158155.cif.	7158155.cif
266886	2021-07-02	cif/ Adding structures of 7158155 via cif-deposit CGI script.	7158155.cif