Crystallography Open Database

Information card for entry 7157655

Preview

Coordinates	7157655.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C19 H23 I2 N3 O4 S2
Calculated formula	C19 H23 I2 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	15.4374 ± 0.0004 Å
b	24.9622 ± 0.0006 Å
c	6.1336 ± 0.0002 Å
α	90°
β	90°
γ	90°
Cell volume	2363.59 ± 0.11 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	0.0474
Residual factor for significantly intense reflections	0.0383
Weighted residual factors for significantly intense reflections	0.0815
Weighted residual factors for all reflections included in the refinement	0.0854
Goodness-of-fit parameter for all reflections included in the refinement	1.11
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.	7157655.cif
255290	2020-08-13	cif/ Adding structures of 7157649, 7157650, 7157651, 7157652, 7157653, 7157654, 7157655, 7157656 via cif-deposit CGI script.	7157655.cif