Crystallography Open Database

Information card for entry 8103272

Preview

Coordinates	8103272.cif
External links	PubChem

Structure parameters

Formula	C11 H20 O4
Calculated formula	C11 H20 O4
SMILES	O1C2(OCC(C1)(CO)CO)CCCCC2
Title of publication	Crystal structure of 3,3-dihydroxymethyl-1,6-dioxa-spiro[5.5]undecane, C11H20O4
Authors of publication	Lin Yuan; Jiang-Hua Shi; Min Zhang
Journal of publication	Zeitschrift für Kristallographie - New Crystal Structures
Year of publication	2012
Journal volume	227
Journal issue	1
Pages of publication	35
a	6.014 ± 0.002 Å
b	9.566 ± 0.003 Å
c	10.135 ± 0.004 Å
α	96.669 ± 0.006°
β	94.985 ± 0.006°
γ	97.419 ± 0.006°
Cell volume	571.2 ± 0.3 Å³
Cell temperature	298 ± 2 K
Ambient diffraction temperature	298 ± 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	0.0741
Residual factor for significantly intense reflections	0.0534
Weighted residual factors for significantly intense reflections	0.1567
Weighted residual factors for all reflections included in the refinement	0.1794
Goodness-of-fit parameter for all reflections included in the refinement	1.064
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.	8103272.cif
211175	2018-09-26	cif/ Removing _chemical_name_systematic and _chemical_name_common data items with placeholder values from 513 entries in range 8.	8103272.cif
176728	2016-02-18	cif/ (antanas@echidna.ibt.lt) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 8.	8103272.cif
52237	2012-04-09	../uploads/cif-deposit/cod/cif Adding structures of 8103272 via cif-deposit CGI script.	8103272.cif