Crystallography Open Database

Information card for entry 1571809

Preview

Coordinates	1571809.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C42 H59 N5 O2 Zr
Calculated formula	C42 H59 N5 O2 Zr
SMILES	[Zr]123456(OC(=[N]2CC(C[N]3=C(O1)N(C(C)C)C(C)C)(C)C)N(C(C)C)C(C)C)N(c1ccccc1)C(c1ccccc1)C[CH]5=[CH]6C4c1ccccc1
Title of publication	Understanding mechanism driven regioselectivity in zirconium-catalysed hydroaminoalkylation: homoallylic amines from conjugated dienes.
Authors of publication	Nuñez Bahena, Erick; Hosseini, Kimia; Curto, Sheila Galván; Schafer, Laurel L.
Journal of publication	Chemical science
Year of publication	2024
Journal volume	15
Journal issue	27
Pages of publication	10571 - 10576
a	10.6003 ± 0.0006 Å
b	13.7655 ± 0.0007 Å
c	15.6971 ± 0.0008 Å
α	79.49 ± 0.002°
β	72.182 ± 0.002°
γ	67.933 ± 0.002°
Cell volume	2014.97 ± 0.19 Å³
Cell temperature	100 K
Ambient diffraction temperature	100 K
Number of distinct elements	5
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0449
Residual factor for significantly intense reflections	0.0324
Weighted residual factors for significantly intense reflections	0.0691
Weighted residual factors for all reflections included in the refinement	0.0736
Goodness-of-fit parameter for all reflections included in the refinement	1.012
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
293760 (current)	2024-08-05	cif/ Updating files of 1571809, 1571810, 1571811 Original log message: Adding full bibliography for 1571809--1571811.cif.	1571809.cif
292319	2024-06-13	cif/ Adding structures of 1571809, 1571810, 1571811 via cif-deposit CGI script.	1571809.cif