Crystallography Open Database

Information card for entry 4027353

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Structure parameters

Formula	C18 H14 O4
Calculated formula	C18 H14 O4
SMILES	c12ccccc1c(=O)c(C(=O)OC)c(c1ccc(C)cc1)o2
Title of publication	Alcohol Mediated Synthesis of 4-Oxo-2-aryl-4H-chromene-3-carboxylate Derivatives from 4-Hydroxycoumarins
Authors of publication	Manoj R. Zanwar; Mustafa J. Raihan; Sachin D. Gawande; Veerababurao Kavala; Donala Janreddy; Chun-Wei Kuo; Ram Ambre; Ching-Fa Yao
Journal of publication	Journal of Organic Chemistry
Year of publication	2012
Journal volume	77
Pages of publication	6495 - 6504
a	12.6159 ± 0.0004 Å
b	8.2338 ± 0.0002 Å
c	14.704 ± 0.0004 Å
α	90°
β	108.352 ± 0.001°
γ	90°
Cell volume	1449.72 ± 0.07 Å³
Cell temperature	200 ± 2 K
Ambient diffraction temperature	200 ± 2 K
Number of distinct elements	3
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/c 1
Hall space group symbol	-P 2ybc
Residual factor for all reflections	0.0422
Residual factor for significantly intense reflections	0.0363
Weighted residual factors for significantly intense reflections	0.1038
Weighted residual factors for all reflections included in the refinement	0.118
Goodness-of-fit parameter for all reflections included in the refinement	1.098
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.	4027353.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.	4027353.cif
178452	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 4/02/73.	4027353.cif
81435	2013-04-15	cif/ Adding structures of 4027353 via cif-deposit CGI script.	4027353.cif