Crystallography Open Database

Information card for entry 7715368

Preview

Coordinates	7715368.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C44 H52 Al N2 O2
Calculated formula	C44 H53 Al N2 O2
SMILES	[AlH]12(OC(=CC(=[N]1c1c(cccc1C(C)C)C(C)C)C)c1ccccc1)OC(=CC(=[N]2c1c(cccc1C(C)C)C(C)C)C)c1ccccc1
Title of publication	Chemoselective Luche-type reduction of α,β-unsaturated ketones by aluminium hydride catalysis.
Authors of publication	Yan, Ben; Ma, Xiaoli; Pang, Ziyuan; Yang, Zhi
Journal of publication	Dalton transactions (Cambridge, England : 2003)
Year of publication	2024
Journal volume	53
Journal issue	9
Pages of publication	4127 - 4131
a	11.3973 ± 0.0004 Å
b	8.7653 ± 0.0003 Å
c	38.0302 ± 0.0014 Å
α	90°
β	90.076 ± 0.003°
γ	90°
Cell volume	3799.2 ± 0.2 Å³
Cell temperature	180 ± 0.1 K
Ambient diffraction temperature	180 ± 0.1 K
Number of distinct elements	5
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/n 1
Hall space group symbol	-P 2yn
Residual factor for all reflections	0.0591
Residual factor for significantly intense reflections	0.0417
Weighted residual factors for significantly intense reflections	0.1008
Weighted residual factors for all reflections included in the refinement	0.1087
Goodness-of-fit parameter for all reflections included in the refinement	1.05
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
290062 (current)	2024-03-04	cif/ Adding structures of 7715368 via cif-deposit CGI script.	7715368.cif