Crystallography Open Database

Information card for entry 4027709

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Structure parameters

Formula	C13 H14 O5
Calculated formula	C13 H14 O5
SMILES	O=C1OCc2cc(c(c(OC)c12)CC)C(=O)OC
Title of publication	Total Synthesis of Chlorocyclinone A, a PPAR-γ Antagonist
Authors of publication	Raju Karmakar; Dipakranjan Mal
Journal of publication	Journal of Organic Chemistry
Year of publication	2012
Journal volume	77
Pages of publication	10235 - 10248
a	15.407 ± 0.003 Å
b	13.388 ± 0.003 Å
c	11.634 ± 0.003 Å
α	90°
β	96.988 ± 0.004°
γ	90°
Cell volume	2381.9 ± 0.9 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	3
Space group number	15
Hermann-Mauguin space group symbol	C 1 2/c 1
Hall space group symbol	-C 2yc
Residual factor for all reflections	0.0568
Residual factor for significantly intense reflections	0.0493
Weighted residual factors for significantly intense reflections	0.1374
Weighted residual factors for all reflections included in the refinement	0.1507
Goodness-of-fit parameter for all reflections included in the refinement	0.861
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
301812 (current)	2025-08-19	Add cross-references to PubChem compounds in COD range 4/02/ Each referenced PubChem compound corresponds to the full crystal structure.	4027709.cif
201982	2017-10-13	cif/ Marking COD entries in range 4 that are known to be related to ChemSpider entries using the _cod_related_entry data loop.	4027709.cif
178456	2016-03-21	cif/4/02/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/02/77.	4027709.cif
81795	2013-04-17	cif/ Adding structures of 4027709 via cif-deposit CGI script.	4027709.cif