Crystallography Open Database

Information card for entry 8102749

Preview

Coordinates	8102749.cif
External links	PubChem

Structure parameters

Chemical name	1,5-dioxaspiro[5.5]undecane-2,4-dione
Formula	C9 H12 O4
Calculated formula	C9 H12 O4
SMILES	O1C(=O)CC(=O)OC21CCCCC2
Title of publication	Crystal structure of 1,5-dioxaspiro[5.5]undecane-2,4-dione, C9H12O4
Authors of publication	Wu-Lan Zeng; Yu-Feng Li; Yong Liu; Fang-Fang Jian
Journal of publication	Zeitschrift für Kristallographie - New Crystal Structures
Year of publication	2010
Journal volume	225
Journal issue	3
Pages of publication	498
a	9.4586 ± 0.0019 Å
b	9.473 ± 0.0019 Å
c	20.39 ± 0.004 Å
α	88.15 ± 0.03°
β	88.6 ± 0.03°
γ	89.88 ± 0.03°
Cell volume	1825.5 ± 0.6 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	3
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0552
Residual factor for significantly intense reflections	0.037
Weighted residual factors for significantly intense reflections	0.0992
Weighted residual factors for all reflections included in the refinement	0.1131
Goodness-of-fit parameter for all reflections included in the refinement	1.101
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
301880 (current)	2025-08-23	Add cross-references to PubChem compounds in COD range 8/ Each referenced PubChem compound corresponds to the full crystal structure.	8102749.cif
176432	2016-02-14	cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries.	8102749.cif
35911	2012-02-28	cif/ Reorganising ranges 1, 3, 5, 6 and 8 into a prefix-directory tree.	8102749.cif
13488	2011-03-06	../uploads/cif-deposit/cod/cif Adding structures of 8102749 via cif-deposit CGI script.	8102749.cif