Crystallography Open Database

Information card for entry 7116894

Preview

Coordinates	7116894.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C16 H26 Al O4 Ti
Calculated formula	C16 H26 Al O4 Ti
Title of publication	Cp2TiCl2-catalyzed cis-hydroalumination of propargylic amines with Red-Al: stereoselective synthesis of Z-configured allylic amines
Authors of publication	Renhong Sun; Jun Liu; Shuang Yang; Ming Chen; Ning Sun; Haoyi Chen; Xin Xie; Xu You; Shi Li; Yuanhong Liu
Journal of publication	Chem.Commun.
Year of publication	2015
Journal volume	51
Pages of publication	6426
a	9.6563 ± 0.0014 Å
b	9.8287 ± 0.0014 Å
c	10.6494 ± 0.0016 Å
α	64.408 ± 0.002°
β	74.407 ± 0.002°
γ	73.803 ± 0.002°
Cell volume	862.5 ± 0.2 Å³
Cell temperature	130 K
Ambient diffraction temperature	130 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	0.0657
Residual factor for significantly intense reflections	0.0384
Weighted residual factors for significantly intense reflections	0.0817
Weighted residual factors for all reflections included in the refinement	0.092
Goodness-of-fit parameter for all reflections included in the refinement	1.023
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
180282 (current)	2016-03-26	cif/7/11/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 7/11/68.	7116894.cif
134443	2015-03-27	cif/ Adding structures of 7116893, 7116894 via cif-deposit CGI script.	7116894.cif