Crystallography Open Database

Information card for entry 1516235

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Structure parameters

Formula	C13 H16 O6
Calculated formula	C13 H16 O6
SMILES	O(C(=O)c1c(cccc1OC)OC)C1OCCOC1
Title of publication	Copper-Catalyzed Esterification of Alkylbenzenes with Cyclic Ethers and Cycloalkanes via C(sp(3))-H Activation Following Cross-Dehydrogenative Coupling.
Authors of publication	Rout, Saroj Kumar; Guin, Srimanta; Ali, Wajid; Gogoi, Anupal; Patel, Bhisma K.
Journal of publication	Organic letters
Year of publication	2014
Journal volume	16
Journal issue	11
Pages of publication	3086 - 3089
a	11.5879 ± 0.0002 Å
b	11.617 ± 0.0002 Å
c	19.7761 ± 0.0004 Å
α	90°
β	90°
γ	90°
Cell volume	2662.19 ± 0.08 Å³
Cell temperature	298 ± 2 K
Ambient diffraction temperature	298 ± 2 K
Number of distinct elements	3
Space group number	61
Hermann-Mauguin space group symbol	P b c a
Hall space group symbol	-P 2ac 2ab
Residual factor for all reflections	0.0566
Residual factor for significantly intense reflections	0.0381
Weighted residual factors for significantly intense reflections	0.0965
Weighted residual factors for all reflections included in the refinement	0.1048
Goodness-of-fit parameter for all reflections included in the refinement	0.893
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
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.	1516235.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.	1516235.cif
119317	2014-07-05	cif/ Updating files of 1516235 Original log message: Adding full bibliography for 1516235.cif.	1516235.cif
114322	2014-05-23	cif/ Adding structures of 1516235 via cif-deposit CGI script.	1516235.cif