Crystallography Open Database

Information card for entry 1507490

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Structure parameters

Formula	C48 H38 Cu N3 O3 P2
Calculated formula	C48 H38 Cu N3 O3 P2
SMILES	[Cu]1([P](c2ccccc2)(c2ccccc2)c2ccccc2)([P](c2ccccc2)(c2ccccc2)c2ccccc2)[n]2cccc3ccc4ccc[n]1c4c23.O=N(=O)[O-]
Title of publication	Synthesis of 2-arylbenzo[b]furans via copper(I)-catalyzed coupling of o-iodophenols and aryl acetylenes.
Authors of publication	Bates, Craig G.; Saejueng, Pranorm; Murphy, Jaclyn M.; Venkataraman, D.
Journal of publication	Organic letters
Year of publication	2002
Journal volume	4
Journal issue	26
Pages of publication	4727 - 4729
a	10.0266 ± 0.0002 Å
b	19.7098 ± 0.0005 Å
c	10.6355 ± 0.0003 Å
α	90°
β	103.203 ± 0.0009°
γ	90°
Cell volume	2046.25 ± 0.09 Å³
Cell temperature	298 K
Number of distinct elements	6
Space group number	4
Hermann-Mauguin space group symbol	P 1 21 1
Hall space group symbol	P 2yb
Residual factor for all reflections	0.0241
Residual factor for significantly intense reflections	0.0228
Weighted residual factors for significantly intense reflections	0.0581
Weighted residual factors for all reflections included in the refinement	0.0593
Goodness-of-fit parameter for all reflections included in the refinement	1.014
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
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.	1507490.cif
176435	2016-02-14	cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries from ranges 1, 2.	1507490.cif
120071	2014-07-11	Adding DOIs to range 1 structures.	1507490.cif
54006	2012-04-20	cif/ Adding structures of 1507490 via cif-deposit CGI script.	1507490.cif