Crystallography Open Database

Information card for entry 1507568

Preview

Coordinates	1507568.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C34 H35 Cu N3 P
Calculated formula	C34 H35 Cu N3 P
SMILES	[Cu]1([P](c2ccccc2)(c2ccccc2)c2ccccc2)[N](c2ccccc2N1c1ccccc1N(C)C)(C)C
Title of publication	Copper-catalyzed alkylation of benzoxazoles with secondary alkyl halides.
Authors of publication	Ren, Peng; Salihu, Isuf; Scopelliti, Rosario; Hu, Xile
Journal of publication	Organic letters
Year of publication	2012
Journal volume	14
Journal issue	7
Pages of publication	1748 - 1751
a	12.1586 ± 0.0008 Å
b	12.6802 ± 0.0016 Å
c	19.525 ± 0.004 Å
α	90°
β	103.689 ± 0.013°
γ	90°
Cell volume	2924.7 ± 0.7 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	5
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	0.0466
Residual factor for significantly intense reflections	0.0346
Weighted residual factors for significantly intense reflections	0.0726
Weighted residual factors for all reflections included in the refinement	0.0783
Goodness-of-fit parameter for all reflections included in the refinement	1.083
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
176729 (current)	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.	1507568.cif
91932	2013-12-28	cif/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the range 1 CIFs.	1507568.cif
57525	2012-05-18	cif/ Adding structures of 1507568 via cif-deposit CGI script.	1507568.cif