Crystallography Open Database

Information card for entry 1504268

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Structure parameters

Formula	C25 H16 O5
Calculated formula	C25 H16 O5
SMILES	o1c(c2ccccc2)c(c2ccc(C(=O)OC)cc2)c2c1c1c(oc2=O)cccc1
Title of publication	A Pd-catalyzed heteroannulation approach to 2,3-disubstituted furo[3,2-c]coumarins.
Authors of publication	Raffa, Guillaume; Rusch, Marion; Balme, Geneviève; Monteiro, Nuno
Journal of publication	Organic letters
Year of publication	2009
Journal volume	11
Journal issue	22
Pages of publication	5254 - 5257
a	8.545 ± 0.005 Å
b	20.367 ± 0.005 Å
c	11.172 ± 0.005 Å
α	90°
β	102.078 ± 0.005°
γ	90°
Cell volume	1901.3 ± 1.5 Å³
Cell temperature	293 K
Ambient diffraction temperature	293 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	0.1603
Residual factor for significantly intense reflections	0.0601
Weighted residual factors for all reflections	0.2136
Weighted residual factors for significantly intense reflections	0.0664
Weighted residual factors for all reflections included in the refinement	0.0664
Goodness-of-fit parameter for all reflections included in the refinement	1.0803
Diffraction radiation wavelength	0.71069 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
301775 (current)	2025-08-18	Add cross-references to PubChem compounds in COD range 1/50 Each referenced PubChem compound corresponds to the full crystal structure.	1504268.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.	1504268.cif
91932	2013-12-28	cif/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the range 1 CIFs.	1504268.cif
39556	2012-03-07	../uploads/cif-deposit/cod/cif Adding structures of 1504268 via cif-deposit CGI script.	1504268.cif