Crystallography Open Database

Information card for entry 4132442

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Structure parameters

Formula	C45 H71 N4 O Y
Calculated formula	C45 H71 N4 O Y
SMILES	[Y]12([O]3CCCC3)(N(c3c(cccc3C(C)C)C(C)C)CCN1c1c(cccc1C(C)C)C(C)C)[n]1c(C(N2C(C)(C)C)C(C)C)cccc1CC
Title of publication	Direct ortho-C-H Aminoalkylation of 2-Substituted Pyridine Derivatives Catalyzed by Yttrium Complexes with N,N'-Diarylethylenediamido Ligands.
Authors of publication	Kundu, Abhinanda; Inoue, Mariko; Nagae, Haruki; Tsurugi, Hayato; Mashima, Kazushi
Journal of publication	Journal of the American Chemical Society
Year of publication	2018
Journal volume	140
Journal issue	23
Pages of publication	7332 - 7342
a	12.9445 ± 0.0015 Å
b	20.055 ± 0.002 Å
c	17.771 ± 0.002 Å
α	90°
β	107.513 ± 0.003°
γ	90°
Cell volume	4399.5 ± 0.8 Å³
Cell temperature	113 K
Ambient diffraction temperature	113 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	0.1247
Residual factor for significantly intense reflections	0.0644
Weighted residual factors for significantly intense reflections	0.1318
Weighted residual factors for all reflections included in the refinement	0.1616
Goodness-of-fit parameter for all reflections included in the refinement	1.046
Diffraction radiation wavelength	0.71075 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
301835 (current)	2025-08-20	Add cross-references to PubChem compounds in COD range 4/13/ Each referenced PubChem compound corresponds to the full crystal structure.	4132442.cif
242425	2019-11-26	cif/ Adding structures of 4132442, 4132443 via cif-deposit CGI script.	4132442.cif