Crystallography Open Database

Information card for entry 7058503

Preview

Coordinates	7058503.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C20 H22 N6 O6 S2
Calculated formula	C20 H22 N6 O6 S2
Title of publication	Saccharin guanidination via facile three-component “two saccharins-one dialkylcyanamide” integration
Authors of publication	Dubovtsev, Alexey Yu.; Ivanov, Daniil M.; Dabranskaya, Uladzislava; Bokach, Nadezhda A.; Kukushkin, Vadim Yu.
Journal of publication	New Journal of Chemistry
Year of publication	2019
Journal volume	43
Journal issue	27
Pages of publication	10685
a	7.869 ± 0.0005 Å
b	18.8106 ± 0.0012 Å
c	15.5694 ± 0.0012 Å
α	90°
β	99.693 ± 0.007°
γ	90°
Cell volume	2271.7 ± 0.3 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	5
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/c 1
Hall space group symbol	-P 2ybc
Residual factor for all reflections	0.056
Residual factor for significantly intense reflections	0.0437
Weighted residual factors for significantly intense reflections	0.1054
Weighted residual factors for all reflections included in the refinement	0.1154
Goodness-of-fit parameter for all reflections included in the refinement	1.04
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
224707 (current)	2019-11-08	cif/ Updating files of 7058503, 7058504, 7058505 Original log message: Adding full bibliography for 7058503--7058505.cif.	7058503.cif
216095	2019-06-19	cif/ Adding structures of 7058503, 7058504, 7058505 via cif-deposit CGI script.	7058503.cif