Crystallography Open Database

Information card for entry 4131890

Preview

Coordinates	4131890.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C88 H142 N8 Ni2 O12
Calculated formula	C88 H142 N8 Ni2 O12
SMILES	[Ni]123([O]=C(Nc4c(C(C)C)cccc4C(C)C)[C@H]4N(=[O]1)(CCCC4)CCN1(=[O]2)CCCC[C@H]1C(=[O]3)Nc1c(cccc1C(C)C)C(C)C)([O]1CCCC1)[OH2].[Ni]123([O]=C(Nc4c(cccc4C(C)C)C(C)C)[C@H]4N(=[O]1)(CCN1(=[O]2)[C@H](C(=[O]3)Nc2c(C(C)C)cccc2C(C)C)CCCC1)CCCC4)([O]1CCCC1)[O]1CCCC1
Title of publication	Chiral Nickel(II) Complex Catalyzed Enantioselective Doyle-Kirmse Reaction of α-Diazo Pyrazoleamides.
Authors of publication	Lin, Xiaobin; Tang, Yu; Yang, Wei; Tan, Fei; Lin, Lili; Liu, Xiaohua; Feng, Xiaoming
Journal of publication	Journal of the American Chemical Society
Year of publication	2018
Journal volume	140
Journal issue	9
Pages of publication	3299 - 3305
a	10.9543 ± 0.0002 Å
b	23.5971 ± 0.0006 Å
c	20.4838 ± 0.0006 Å
α	90°
β	95.962 ± 0.002°
γ	90°
Cell volume	5266.2 ± 0.2 Å³
Cell temperature	150 ± 2 K
Ambient diffraction temperature	150 ± 2 K
Number of distinct elements	5
Space group number	4
Hermann-Mauguin space group symbol	P 1 21 1
Hall space group symbol	P 2yb
Residual factor for all reflections	0.0951
Residual factor for significantly intense reflections	0.0699
Weighted residual factors for significantly intense reflections	0.1958
Weighted residual factors for all reflections included in the refinement	0.2174
Goodness-of-fit parameter for all reflections included in the refinement	1.061
Diffraction radiation probe	x-ray
Diffraction radiation wavelength	1.54184 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
241981 (current)	2019-11-25	cif/ Adding structures of 4131890 via cif-deposit CGI script.	4131890.cif