Crystallography Open Database

Information card for entry 7157649

Preview

Coordinates	7157649.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C19 H23 Cl2 N3 O4 S2
Calculated formula	C19 H23 Cl2 N3 O4 S2
Title of publication	Raise the anchor! Synthesis, X-ray and NMR characterization of 1,3,5-triazinanes with an axial tert-butyl group.
Authors of publication	Kletskov, Alexey V.; Zatykina, Anastasya D.; Grudova, Mariya V.; Sinelshchikova, Anna A.; Grigoriev, Mikhail S.; Zaytsev, Vladimir P.; Gil, Diego M.; Novikov, Roman A.; Zubkov, Fedor I.; Frontera, Antonio
Journal of publication	Organic & biomolecular chemistry
Year of publication	2020
Journal volume	18
Journal issue	41
Pages of publication	8386 - 8394
a	15.0501 ± 0.0004 Å
b	23.9887 ± 0.0008 Å
c	6.1915 ± 0.0002 Å
α	90°
β	90°
γ	90°
Cell volume	2235.33 ± 0.12 Å³
Cell temperature	296 ± 2 K
Ambient diffraction temperature	296 ± 2 K
Number of distinct elements	6
Space group number	62
Hermann-Mauguin space group symbol	P n m a
Hall space group symbol	-P 2ac 2n
Residual factor for all reflections	0.0771
Residual factor for significantly intense reflections	0.0508
Weighted residual factors for significantly intense reflections	0.1212
Weighted residual factors for all reflections included in the refinement	0.1375
Goodness-of-fit parameter for all reflections included in the refinement	1.029
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
258952 (current)	2020-11-06	cif/ Updating files of 7157649, 7157650, 7157651, 7157652, 7157653, 7157654, 7157655, 7157656 Original log message: Adding full bibliography for 7157649--7157656.cif.	7157649.cif
255290	2020-08-13	cif/ Adding structures of 7157649, 7157650, 7157651, 7157652, 7157653, 7157654, 7157655, 7157656 via cif-deposit CGI script.	7157649.cif