Crystallography Open Database

Information card for entry 2021794

2021793 << 2021794 >> 2021795

Preview

Coordinates	2021794.cif
Original IUCr paper	HTML

Structure parameters

Chemical name	2,4,6-Tricyclobutyl-1,3,5-trioxane
Formula	C15 H24 O3
Calculated formula	C15 H24 O3
SMILES	[C@H]1(C2CCC2)O[C@H](O[C@H](O1)C1CCC1)C1CCC1
Title of publication	Synthesis and structure of 2,4,6-tricyclobutyl-1,3,5-trioxane
Authors of publication	Shorunov, Sergey V.; Bermeshev, Maxim V.; Demchuk, Dmitry V.; Nelyubina, Yulia V.
Journal of publication	Acta Crystallographica Section E Crystallographic Communications
Year of publication	2019
Journal volume	75
Journal issue	11
Pages of publication	1578
a	9.9966 ± 0.0012 Å
b	9.9966 ± 0.0012 Å
c	7.9461 ± 0.001 Å
α	90°
β	90°
γ	120°
Cell volume	687.68 ± 0.15 Å³
Cell temperature	120 ± 2 K
Ambient diffraction temperature	120 ± 2 K
Number of distinct elements	3
Space group number	185
Hermann-Mauguin space group symbol	P 63 c m
Hall space group symbol	P 6c -2
Residual factor for all reflections	0.0417
Residual factor for significantly intense reflections	0.0406
Weighted residual factors for significantly intense reflections	0.107
Weighted residual factors for all reflections included in the refinement	0.1083
Goodness-of-fit parameter for all reflections included in the refinement	1.026
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
219178 (current)	2019-10-09	cif/ Adding structures of 2021794 via cif-deposit CGI script.	2021794.cif