Crystallography Open Database

Information card for entry 4030374

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Structure parameters

Formula	C23 H16 O3
Calculated formula	C23 H16 O3
SMILES	o1c2ccccc2c(c(c1=O)C(=O)c1ccc(cc1)C)c1ccccc1
Title of publication	Preparation of 3-Acyl-4-arylcoumarins via Metal-Free Tandem Oxidative Acylation/Cyclization between Alkynoates with Aldehydes.
Authors of publication	Mi, Xia; Wang, Chenyang; Huang, Mengmeng; Wu, Yusheng; Wu, Yangjie
Journal of publication	The Journal of organic chemistry
Year of publication	2014
Journal volume	80
Journal issue	1
Pages of publication	148
a	11.9905 ± 0.0002 Å
b	8.82516 ± 0.00014 Å
c	34.0165 ± 0.0006 Å
α	90°
β	90°
γ	90°
Cell volume	3599.56 ± 0.1 Å³
Cell temperature	291 ± 2 K
Ambient diffraction temperature	291.15 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	0.0614
Residual factor for significantly intense reflections	0.0524
Weighted residual factors for significantly intense reflections	0.1514
Weighted residual factors for all reflections included in the refinement	0.1597
Goodness-of-fit parameter for all reflections included in the refinement	1.085
Diffraction radiation wavelength	1.54184 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
301828 (current)	2025-08-20	Add cross-references to PubChem compounds in COD range 4/03/ Each referenced PubChem compound corresponds to the full crystal structure.	4030374.cif
178482	2016-03-21	cif/4/03/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/03/03.	4030374.cif
130701	2015-02-04	cif/ Updating files of 4030374 Original log message: Adding full bibliography for 4030374.cif.	4030374.cif
128959	2014-12-21	cif/ Adding structures of 4030374 via cif-deposit CGI script.	4030374.cif