Crystallography Open Database

Information card for entry 7246809

Preview

Coordinates	7246809.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C17 H16 Cl N3 O3 Se
Calculated formula	C17 H16 Cl N3 O3 Se
SMILES	[Se]1/C(=N\c2ccc(Cl)cc2)N(Cc2ccc(N(=O)=O)cc2)C(CO)C1
Title of publication	A multicomponent reaction of isocyanides, selenium powder and 3-aminooxetanes in pure water: green and efficient synthesis of 1,3-selenazolines
Authors of publication	Liu, Huan; Ye, Zi-Lin; Cai, Zhong-Jian; Ji, Shun-Jun
Journal of publication	Green Chemistry
Year of publication	2023
Journal volume	25
Journal issue	11
Pages of publication	4239 - 4243
a	7.3092 ± 0.0006 Å
b	10.4613 ± 0.0009 Å
c	12.143 ± 0.001 Å
α	72.439 ± 0.003°
β	87.404 ± 0.003°
γ	81.976 ± 0.003°
Cell volume	876.56 ± 0.13 Å³
Cell temperature	296 ± 2 K
Ambient diffraction temperature	296.15 K
Number of distinct elements	6
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0563
Residual factor for significantly intense reflections	0.0399
Weighted residual factors for significantly intense reflections	0.0966
Weighted residual factors for all reflections included in the refinement	0.1061
Goodness-of-fit parameter for all reflections included in the refinement	1.03
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
286152 (current)	2023-09-05	cif/ Updating files of 7246809 Original log message: Adding full bibliography for 7246809.cif.	7246809.cif
283885	2023-05-19	cif/ Adding structures of 7246809 via cif-deposit CGI script.	7246809.cif