Crystallography Open Database

Information card for entry 2311342

Preview

Coordinates	2311342.cif
Original IUCr paper	HTML

Structure parameters

Chemical name	1,3-Bis(3-<i>tert</i>-butyl-2-hydroxy-5-methylbenzyl)-1,3-diazinan-5-ol monohydrate
Formula	C28 H44 N2 O4
Calculated formula	C28 H44 N2 O4
Title of publication	Crystal structure of 1,3-bis-(3-<i>tert</i>-butyl-2-hy-droxy-5-methyl-benz-yl)-1,3-diazinan-5-ol monohydrate.
Authors of publication	Rivera, Augusto; Miranda-Carvajal, Ingrid; Ríos-Motta, Jaime; Bolte, Michael
Journal of publication	Acta crystallographica. Section E, Crystallographic communications
Year of publication	2016
Journal volume	72
Journal issue	Pt 9
Pages of publication	1353 - 1355
a	10.11944 ± 0.00009 Å
b	8.25445 ± 0.00008 Å
c	33.8907 ± 0.0003 Å
α	90°
β	97.8676 ± 0.0004°
γ	90°
Cell volume	2804.26 ± 0.04 Å³
Cell temperature	173 ± 2 K
Ambient diffraction temperature	173 ± 2 K
Number of distinct elements	4
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	0.0838
Residual factor for significantly intense reflections	0.0786
Weighted residual factors for significantly intense reflections	0.2015
Weighted residual factors for all reflections included in the refinement	0.2066
Goodness-of-fit parameter for all reflections included in the refinement	1.07
Diffraction radiation wavelength	1.54187 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	Yes
Has F_obs	No

Version history

Revision	Date	Message	Files
245809 (current)	2019-12-25	cif/ Adding structures of 2311342 via cif-deposit CGI script.	2311342.cif