Crystallography Open Database

Information card for entry 1519126

1519125 << 1519126 >> 1519127

Preview

Coordinates	1519126.cif
External links	PubChem

Structure parameters

Formula	C13 H19 Cl O8
Calculated formula	C13 H19 Cl O8
SMILES	ClC[C@H]([C@@H]([C@@H](COC(=O)C)OC(=O)C)OC(=O)C)OC(=O)C
Title of publication	C13H19ClO8
Authors of publication	Sawden, Janette; Hursthouse, Michael B.
Journal of publication	Crystal Structure Report Archive
Year of publication	1993
Pages of publication	1183
a	7.9919 ± 0.0004 Å
b	22.982 ± 0.006 Å
c	8.845 ± 0.003 Å
α	90°
β	90°
γ	90°
Cell volume	1624.6 ± 0.7 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	4
Space group number	19
Hermann-Mauguin space group symbol	P 21 21 21
Hall space group symbol	P 2ac 2ab
Residual factor for all reflections	0.0409
Residual factor for significantly intense reflections	0.0316
Weighted residual factors for significantly intense reflections	0.0763
Weighted residual factors for all reflections included in the refinement	0.09
Goodness-of-fit parameter for all reflections included in the refinement	0.406
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.	1519126.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.	1519126.cif
135429	2015-04-30	cif/ Adding structures of 1519126 via cif-deposit CGI script.	1519126.cif