Crystallography Open Database

Information card for entry 7062618

Preview

Coordinates	7062618.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C18 H17 N3 O4
Calculated formula	C18 H17 N3 O4
SMILES	c1(ccc(cc1)C1C2=C(CC(CC2=O)(C)C)OC(=C1C#N)N)N(=O)=O
Title of publication	A redox active organodiselenide as an efficacious catalyst for the synthesis of oxygen-containing heterocyclic compounds
Authors of publication	Rahman, Noimur; Kushwah, Nisha; Priyadarsini, K. Indira
Journal of publication	New Journal of Chemistry
Year of publication	2023
Journal volume	47
Journal issue	33
Pages of publication	15686 - 15693
a	9.587 ± 0.0001 Å
b	16.5558 ± 0.0001 Å
c	10.7117 ± 0.0001 Å
α	90°
β	111.072 ± 0.001°
γ	90°
Cell volume	1586.47 ± 0.03 Å³
Cell temperature	298 ± 2 K
Ambient diffraction temperature	298 ± 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	0.0624
Residual factor for significantly intense reflections	0.0395
Weighted residual factors for significantly intense reflections	0.1087
Weighted residual factors for all reflections included in the refinement	0.1347
Goodness-of-fit parameter for all reflections included in the refinement	1.147
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
286161 (current)	2023-09-05	cif/ Updating files of 7062618, 7062619, 7062620 Original log message: Adding full bibliography for 7062618--7062620.cif.	7062618.cif
285345	2023-07-26	cif/ Adding structures of 7062618, 7062619, 7062620 via cif-deposit CGI script.	7062618.cif