Crystallography Open Database

Information card for entry 4072357

Preview

Coordinates	4072357.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C13 H15 N3 O2 Si
Calculated formula	C13 H15 N3 O2 Si
SMILES	[Si]12(Oc3c(N2C(=O)c2[n]1ccn2C)cccc3)(C)C
Title of publication	Ring Opening of Organosilicon-Substituted Benzoxazolinone: A Convenient Route to Chelating Ureato and Carbamido Ligands
Authors of publication	Wagler, Jörg; Hill, Anthony F.
Journal of publication	Organometallics
Year of publication	2008
Journal volume	27
Journal issue	24
Pages of publication	6579
a	7.2892 ± 0.0001 Å
b	9.8847 ± 0.0002 Å
c	18.3983 ± 0.0004 Å
α	90°
β	98.578 ± 0.001°
γ	90°
Cell volume	1310.8 ± 0.04 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	5
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/c 1
Hall space group symbol	-P 2ybc
Residual factor for all reflections	0.0481
Residual factor for significantly intense reflections	0.0352
Weighted residual factors for significantly intense reflections	0.0953
Weighted residual factors for all reflections included in the refinement	0.1011
Goodness-of-fit parameter for all reflections included in the refinement	1.053
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.	4072357.cif
91935	2013-12-29	cod/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the rest of COD CIFs.	4072357.cif
47256	2012-03-23	cif/4/ Distributing the new range 4 CIFs into their appropriate prefixed subdirectories.	4072357.cif
44370	2012-03-15	../uploads/cif-deposit/cod/cif Adding structures of 4072357 via cif-deposit CGI script.	4072357.cif