Crystallography Open Database

Information card for entry 7152406

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Structure parameters

Formula	C15 H16 O4
Calculated formula	C15 H16 O4
SMILES	c1(cc(c(cc1)OCC=C)OCC=C)/C=C/C(=O)O
Title of publication	First diastereoselective synthesis of methyl caffeoyl- and feruloyl-muco-quinates.
Authors of publication	Jaiswal, Rakesh; Dickman, Michael H.; Kuhnert, Nikolai
Journal of publication	Organic & biomolecular chemistry
Year of publication	2012
Journal volume	10
Journal issue	27
Pages of publication	5266 - 5277
a	8.7884 ± 0.0005 Å
b	9.8407 ± 0.0004 Å
c	17.4343 ± 0.001 Å
α	79.265 ± 0.003°
β	85.517 ± 0.004°
γ	66.444 ± 0.003°
Cell volume	1357.94 ± 0.13 Å³
Cell temperature	173 ± 2 K
Ambient diffraction temperature	173 ± 2 K
Number of distinct elements	3
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.1091
Residual factor for significantly intense reflections	0.0505
Weighted residual factors for significantly intense reflections	0.1171
Weighted residual factors for all reflections included in the refinement	0.1428
Goodness-of-fit parameter for all reflections included in the refinement	0.998
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
301861 (current)	2025-08-22	Add cross-references to PubChem compounds in COD range 7/15/ Each referenced PubChem compound corresponds to the full crystal structure.	7152406.cif
180310	2016-03-26	cif/7/15/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 7/15/24.	7152406.cif
120443	2014-07-15	Adding 17924 DOIs guessed from source file names.	7152406.cif
62949	2012-07-09	cif/ Adding structures of 7152403, 7152404, 7152405, 7152406 via cif-deposit CGI script.	7152406.cif