Crystallography Open Database

Information card for entry 4132534

Preview

Coordinates	4132534.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C26 H29 N O4 S
Calculated formula	C26 H29 N O4 S
SMILES	S(=O)(=O)(N1C[C@@H]([C@H](CC1)c1ccccc1)COc1ccc(OC)cc1)c1ccc(cc1)C
Title of publication	Highly Enantioselective Nickel-Catalyzed Intramolecular Hydroalkenylation of N- and O-Tethered 1,6-Dienes To Form Six-Membered Heterocycles.
Authors of publication	Li, Ke; Li, Mao-Lin; Zhang, Qi; Zhu, Shou-Fei; Zhou, Qi-Lin
Journal of publication	Journal of the American Chemical Society
Year of publication	2018
Journal volume	140
Journal issue	24
Pages of publication	7458 - 7461
a	8.3584 ± 0.0004 Å
b	14.816 ± 0.0005 Å
c	18.9753 ± 0.0006 Å
α	90°
β	90°
γ	90°
Cell volume	2349.86 ± 0.16 Å³
Cell temperature	113.15 K
Ambient diffraction temperature	113.15 K
Number of distinct elements	5
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	0.0563
Residual factor for significantly intense reflections	0.0469
Weighted residual factors for significantly intense reflections	0.1096
Weighted residual factors for all reflections included in the refinement	0.117
Goodness-of-fit parameter for all reflections included in the refinement	1.084
Diffraction radiation probe	x-ray
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
242504 (current)	2019-11-26	cif/ Adding structures of 4132534 via cif-deposit CGI script.	4132534.cif