Crystallography Open Database

Information card for entry 1519133

1519132 << 1519133 >> 1519134

Preview

Coordinates	1519133.cif
External links	PubChem

Structure parameters

Formula	C14 H24 O4
Calculated formula	C14 H24 O4
SMILES	O1CC(=O)CCCCC(OC)CCCCCC1=O
Title of publication	(8S)-8-methoxyoxacyclotetradecane-2,13-dione
Authors of publication	McCullough, Kevin J.; Hursthouse, Michael B.; Coles, Simon J.
Journal of publication	Crystal Structure Report Archive
Year of publication	1993
Pages of publication	1192
a	8.91 ± 0.006 Å
b	27.07 ± 0.03 Å
c	5.947 ± 0.007 Å
α	90°
β	101.01 ± 0.16°
γ	90°
Cell volume	1408 ± 3 Å³
Cell temperature	150 ± 2 K
Ambient diffraction temperature	150 ± 2 K
Number of distinct elements	3
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	0.0885
Residual factor for significantly intense reflections	0.05
Weighted residual factors for significantly intense reflections	0.1123
Weighted residual factors for all reflections included in the refinement	0.1558
Goodness-of-fit parameter for all reflections included in the refinement	0.584
Diffraction radiation wavelength	0.71069 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.	1519133.cif
176729	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 1.	1519133.cif
135436	2015-04-30	cif/ Adding structures of 1519133 via cif-deposit CGI script.	1519133.cif