Crystallography Open Database

Information card for entry 1519511

1519510 << 1519511 >> 1519512

Preview

Coordinates	1519511.cif
External links	PubChem

Structure parameters

Formula	C8 H12 O4
Calculated formula	C8 H12 O4
SMILES	CC1(C)O[C@@H]2[C@@H]([C@@H]3O[C@H]2CO3)O1
Title of publication	4,4-Dimethyl-2,5,8,10-tetraoxatricyclodecane
Authors of publication	Hursthouse, Michael B.; Brown, P. M.; Murphy, Patrick J.; Light, Mark E.
Journal of publication	Crystal Structure Report Archive
Year of publication	2002
Pages of publication	32
a	8.1183 ± 0.0007 Å
b	5.928 ± 0.0005 Å
c	9.0398 ± 0.0007 Å
α	90°
β	113 ± 0.007°
γ	90°
Cell volume	400.46 ± 0.06 Å³
Cell temperature	120 ± 2 K
Ambient diffraction temperature	120 ± 2 K
Number of distinct elements	3
Space group number	4
Hermann-Mauguin space group symbol	P 1 21 1
Hall space group symbol	P 2yb
Residual factor for all reflections	0.0609
Residual factor for significantly intense reflections	0.0374
Weighted residual factors for significantly intense reflections	0.068
Weighted residual factors for all reflections included in the refinement	0.0751
Goodness-of-fit parameter for all reflections included in the refinement	0.995
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
301776 (current)	2025-08-18	Add cross-references to PubChem compounds in COD range 1/51 Each referenced PubChem compound corresponds to the full crystal structure.	1519511.cif
194547	2017-03-27	cif/1 Fixing some wrong Z values and formulae	1519511.cif
176428	2016-02-13	Replaced deprecated COD CIF data names with their more modern alternatives. The _cod_cif_authors_sg_Hall and _cod_cif_authors_sg_H-M data items were renamed to _cod_original_sg_symbol_Hall and _cod_cif_authors_sg_H-M respectively.	1519511.cif
136090	2015-05-12	cif/ Adding structures of 1519511 via cif-deposit CGI script.	1519511.cif