Crystallography Open Database

Information card for entry 1515124

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Structure parameters

Formula	C14 H16 O5
Calculated formula	C14 H16 O5
SMILES	O=C1OC(C)(C)OC(=O)C1(C)Cc1ccc(cc1)O
Title of publication	Low-temperature ketene formation in materials chemistry through molecular engineering
Authors of publication	Leibfarth, Frank A.; Wolffs, Martin; Campos, Luis M.; Delany, Kris; Treat, Nicolas; Kade, Matthew J.; Moon, Bongjin; Hawker, Craig J.
Journal of publication	Chemical Science
Year of publication	2012
Journal volume	3
Journal issue	3
Pages of publication	766
a	14.348 ± 0.005 Å
b	11.622 ± 0.004 Å
c	16.672 ± 0.006 Å
α	90°
β	103.442 ± 0.005°
γ	90°
Cell volume	2703.9 ± 1.6 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	3
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/n 1
Hall space group symbol	-P 2yn
Residual factor for all reflections	0.0774
Residual factor for significantly intense reflections	0.0548
Weighted residual factors for significantly intense reflections	0.1582
Weighted residual factors for all reflections included in the refinement	0.1693
Goodness-of-fit parameter for all reflections included in the refinement	2.011
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.	1515124.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.	1515124.cif
110870	2014-04-20	cif/ Adding structures of 1515122, 1515123, 1515124, 1515125, 1515126 via cif-deposit CGI script.	1515124.cif