Crystallography Open Database

Information card for entry 2105506

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Structure parameters

Formula	C10 H14 O5
Calculated formula	C10 H14 O5
SMILES	COC(=O)[C@H]1C(=O)[C@H](CCC1)C(=O)OC
Title of publication	Allotwinning in a molecular crystal: (1<i>R</i>,3<i>S</i>)-dimethyl 2-oxocyclohexane-1,3-dicarboxylate
Authors of publication	Jahangiri, Amita; Fleckhaus, Andre; Lidin, Sven; Strand, Daniel
Journal of publication	Acta Crystallographica Section B
Year of publication	2013
Journal volume	69
Journal issue	5
Pages of publication	509 - 513
a	37.8883 ± 0.0018 Å
b	4.7233 ± 0.0002 Å
c	11.6835 ± 0.0012 Å
α	90°
β	90 ± 0.007°
γ	90°
Cell volume	2090.9 ± 0.3 Å³
Cell temperature	293 K
Ambient diffraction temperature	293 K
Number of distinct elements	3
Hermann-Mauguin space group symbol	X c
Hall space group symbol	Xc
Residual factor for all reflections	0.0873
Residual factor for significantly intense reflections	0.0497
Weighted residual factors for significantly intense reflections	0.1229
Weighted residual factors for all reflections included in the refinement	0.145
Goodness-of-fit parameter for all reflections included in the refinement	1.34
Diffraction radiation wavelength	0.7107 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
301802 (current)	2025-08-19	Add cross-references to PubChem compounds in COD range 2/10 Each referenced PubChem compound corresponds to the full crystal structure.	2105506.cif
176768	2016-02-20	cif/2/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 2/10.	2105506.cif
117789	2014-06-17	cif/2/10/ (saulius@koala.ibt.lt) Splitting file 55/2105506.cif into two since it had two entries by mistake.	2105506.cif
89656	2013-11-06	cif/2/10/ (saulius@koala.ibt.lt) Manually added the structure from Acta Cryst. B that was determined to be a twin and described using superspacegroup formalism.	2105506.cif