Crystallography Open Database

Information card for entry 4069442

Preview

Coordinates	4069442.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C24 H32 N4 Ti
Calculated formula	C24 H32 N4 Ti
SMILES	[Ti](n1c(c(c2ccccc12)C)C)(n1c(c(c2ccccc12)C)C)(N(C)C)N(C)C
Title of publication	One-Step Route to 2,3-Diaminopyrroles Using a Titanium-Catalyzed Four-Component Coupling
Authors of publication	Barnea, Eyal; Majumder, Supriyo; Staples, Richard J.; Odom, Aaron L.
Journal of publication	Organometallics
Year of publication	2009
Journal volume	28
Journal issue	13
Pages of publication	3876
a	11.3824 ± 0.0006 Å
b	11.698 ± 0.0006 Å
c	17.1197 ± 0.0009 Å
α	90°
β	96.946 ± 0.003°
γ	90°
Cell volume	2262.8 ± 0.2 Å³
Cell temperature	173 ± 2 K
Ambient diffraction temperature	173 ± 2 K
Number of distinct elements	4
Space group number	9
Hermann-Mauguin space group symbol	C 1 c 1
Hall space group symbol	C -2yc
Residual factor for all reflections	0.1133
Residual factor for significantly intense reflections	0.0893
Weighted residual factors for significantly intense reflections	0.2447
Weighted residual factors for all reflections included in the refinement	0.2669
Goodness-of-fit parameter for all reflections included in the refinement	1.053
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
176432 (current)	2016-02-14	cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries.	4069442.cif
91935	2013-12-29	cod/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the rest of COD CIFs.	4069442.cif
40294	2012-03-07	../uploads/cif-deposit/cod/cif Adding structures of 4069442, 4069443, 4069444, 4069445, 4069446, 4069447, 4069448 via cif-deposit CGI script.	4069442.cif