Crystallography Open Database

Information card for entry 1529852

Preview

Coordinates	1529852.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C43 H37 Br2 Cl Cu N3 O4 P2
Calculated formula	C43 H37 Br2 Cl Cu N3 O4 P2
SMILES	[Cu]1([P](c2cc(Br)cc3c2N(c2c(cc(Br)cc2[P]1(c1ccccc1)c1ccccc1)CC3)C)(c1ccccc1)c1ccccc1)([N]#CC)[N]#CC.Cl(=O)(=O)(=O)[O-]
Title of publication	Chemoselective Carbene insertion into the N-H Bond over O-H Bond Using a Well-Defined Single Site (P-P)Cu(I) Catalyst.
Authors of publication	Ramakrishna, Kankanala; Murali, Mani; Sivasankar, Chinnappan
Journal of publication	Organic letters
Year of publication	2015
Journal volume	17
Journal issue	15
Pages of publication	3814 - 3817
a	19.3661 ± 0.0007 Å
b	14.8237 ± 0.0006 Å
c	28.5913 ± 0.0013 Å
α	90°
β	90°
γ	90°
Cell volume	8207.9 ± 0.6 Å³
Cell temperature	150 ± 2 K
Ambient diffraction temperature	150 ± 2 K
Number of distinct elements	8
Space group number	33
Hermann-Mauguin space group symbol	P n a 21
Hall space group symbol	P 2c -2n
Residual factor for all reflections	0.1201
Residual factor for significantly intense reflections	0.0728
Weighted residual factors for significantly intense reflections	0.1676
Weighted residual factors for all reflections included in the refinement	0.1992
Goodness-of-fit parameter for all reflections included in the refinement	1.021
Diffraction radiation wavelength	0.7107 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
154511 (current)	2015-09-05	cif/ Adding structures of 1529852, 1529853 via cif-deposit CGI script.	1529852.cif