Crystallography Open Database

Information card for entry 7241421

Preview

Coordinates	7241421.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C31 H26 Cl Cu N3 P
Calculated formula	C31 H26 Cl Cu N3 P
SMILES	c12cccc[n]2[Cu@]2(Cl)[N](=C1c1ncccc1)[C@@H](C)c1c(cccc1)[P]2(c1ccccc1)c1ccccc1
Title of publication	Highly enantioselective copper-catalyzed propargylic amination to access N-tethered 1,6-enynes
Authors of publication	Li, Si-Jia; Huang, Jian; He, Jin-Yu; Zhang, Rui-Jin; Qian, Hao-Dong; Dai, Xue-Lin; Kong, Han-Han; Xu, Hao
Journal of publication	RSC Advances
Year of publication	2020
Journal volume	10
Journal issue	63
Pages of publication	38478 - 38483
a	8.8768 ± 0.0017 Å
b	8.8907 ± 0.0018 Å
c	9.3073 ± 0.0018 Å
α	87.751 ± 0.003°
β	68.299 ± 0.002°
γ	82.837 ± 0.003°
Cell volume	677.1 ± 0.2 Å³
Cell temperature	296 ± 2 K
Ambient diffraction temperature	296 ± 2 K
Number of distinct elements	6
Space group number	1
Hermann-Mauguin space group symbol	P 1
Hall space group symbol	P 1
Residual factor for all reflections	0.0443
Residual factor for significantly intense reflections	0.036
Weighted residual factors for significantly intense reflections	0.0894
Weighted residual factors for all reflections included in the refinement	0.093
Goodness-of-fit parameter for all reflections included in the refinement	0.999
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
258506 (current)	2020-10-21	cif/ Adding structures of 7241421 via cif-deposit CGI script.	7241421.cif