Crystallography Open Database

Information card for entry 4069444

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Structure parameters

Formula	C21 H35 N3 Si
Calculated formula	C21 H35 N3 Si
SMILES	[Si](C)(C)(C)c1cn(c2ccccc2)c(NC(C)(C)C)c1NC(C)(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	7.089 ± 0.0015 Å
b	19.405 ± 0.004 Å
c	16.243 ± 0.003 Å
α	90°
β	98.418 ± 0.003°
γ	90°
Cell volume	2210.3 ± 0.8 Å³
Cell temperature	173 ± 2 K
Ambient diffraction temperature	173 ± 2 K
Number of distinct elements	4
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	0.137
Residual factor for significantly intense reflections	0.0789
Weighted residual factors for significantly intense reflections	0.1958
Weighted residual factors for all reflections included in the refinement	0.2159
Goodness-of-fit parameter for all reflections included in the refinement	1.142
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
301829 (current)	2025-08-20	Add cross-references to PubChem compounds in COD range 4/06/ Each referenced PubChem compound corresponds to the full crystal structure.	4069444.cif
178583	2016-03-21	cif/4/06/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/06/94.	4069444.cif
91935	2013-12-29	cod/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the rest of COD CIFs.	4069444.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.	4069444.cif