Crystallography Open Database

Information card for entry 1556949

Preview

Coordinates	1556949.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C44 H60 O8 Ti
Calculated formula	C44 H60 O8 Ti
SMILES	[Ti](Oc1c(cc(OC)cc1)C(C)(C)C)(Oc1c(C(C)(C)C)cc(OC)cc1)(Oc1c(C(C)(C)C)cc(OC)cc1)Oc1c(C(C)(C)C)cc(OC)cc1
Title of publication	Catalyst design insights from modelling a titanium-catalyzed multicomponent reaction.
Authors of publication	Aldrich, Kelly E.; Kansal, Dhwani; Odom, Aaron L.
Journal of publication	Faraday discussions
Year of publication	2019
Journal volume	220
Journal issue	0
Pages of publication	208 - 230
a	10.0587 ± 0.0002 Å
b	14.8851 ± 0.0004 Å
c	14.1568 ± 0.0004 Å
α	90°
β	90.284 ± 0.002°
γ	90°
Cell volume	2119.6 ± 0.09 Å³
Cell temperature	173 ± 2 K
Ambient diffraction temperature	173 ± 2 K
Number of distinct elements	4
Space group number	4
Hermann-Mauguin space group symbol	P 1 21 1
Hall space group symbol	P 2yb
Residual factor for all reflections	0.0768
Residual factor for significantly intense reflections	0.0545
Weighted residual factors for significantly intense reflections	0.0971
Weighted residual factors for all reflections included in the refinement	0.1122
Goodness-of-fit parameter for all reflections included in the refinement	0.987
Diffraction radiation wavelength	1.54178 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
246607 (current)	2020-01-05	cif/ Adding structures of 1556940, 1556941, 1556942, 1556943, 1556944, 1556945, 1556946, 1556947, 1556948, 1556949, 1556950, 1556951, 1556952 via cif-deposit CGI script.	1556949.cif