Crystallography Open Database

Information card for entry 1548190

Preview

Coordinates	1548190.cif
Original paper (by DOI)	HTML

Structure parameters

Chemical name	(2aS,4S,5'R,6aS,6bS,8aS,8bR,9S,10R,11aS,12aS,12bR)-5',6a,8a,9-tetramethyl-4-(4-p
Formula	C37 H54 O3
Calculated formula	C37 H54 O3
SMILES	O1[C@@]2(O[C@@H]3[C@@H]([C@@]4([C@H]([C@H]5[C@H](CC4=O)[C@@]4([C@@H](CC5)C[C@H](CC4)CCCCc4ccccc4)C)C3)C)[C@@H]2C)CC[C@H](C1)C
Title of publication	Practical carbon?carbon bond formation from olefins through nickel-catalyzed reductive olefin hydrocarbonation
Authors of publication	Xi Lu; Bin Xiao; Zhenqi Zhang; Tianjun Gong; Wei Su; Jun Yi; Yao Fu; Lei Liu
Journal of publication	Nature Communications
Year of publication	2016
Journal volume	7
Pages of publication	11129
a	6.8269 ± 0.0004 Å
b	11.8121 ± 0.0007 Å
c	39.687 ± 0.003 Å
α	90°
β	90°
γ	90°
Cell volume	3200.4 ± 0.4 Å³
Cell temperature	290 ± 2 K
Ambient diffraction temperature	290 ± 2 K
Number of distinct elements	3
Space group number	19
Hermann-Mauguin space group symbol	P 21 21 21
Hall space group symbol	P 2ac 2ab
Residual factor for all reflections	0.0721
Residual factor for significantly intense reflections	0.0534
Weighted residual factors for significantly intense reflections	0.1236
Weighted residual factors for all reflections included in the refinement	0.145
Goodness-of-fit parameter for all reflections included in the refinement	1.074
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
203526 (current)	2017-11-24	cif/ Adding structures of 1548190 via cif-deposit CGI script.	1548190.cif