Crystallography Open Database

Information card for entry 4105479

Preview

Coordinates	4105479.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C25 H34 N2 O Si
Calculated formula	C25 H34 N2 O Si
SMILES	[Si](OC1=C(N=C(c2c(N1C)c(cc(c2)C)C)c1ccccc1)C)(C(C)(C)C)(C)C
Title of publication	Complete Mapping of the Stereochemical Course of Retentive Deprotonation/Alkylation of 1H-Benzo[e][1,4]diazepin-2(3H)-ones
Authors of publication	Danny C. Hsu; Polo C.-H. Lam; Carla Slebodnick; Paul R. Carlier
Journal of publication	Journal of the American Chemical Society
Year of publication	2009
Journal volume	131
Pages of publication	18168 - 18176
a	10.4607 ± 0.0005 Å
b	14.0476 ± 0.0005 Å
c	16.0488 ± 0.0006 Å
α	90°
β	90°
γ	90°
Cell volume	2358.33 ± 0.17 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	5
Space group number	19
Hermann-Mauguin space group symbol	P 21 21 21
Hall space group symbol	P 2ac 2ab
Residual factor for all reflections	0.047
Residual factor for significantly intense reflections	0.0329
Weighted residual factors for significantly intense reflections	0.0646
Weighted residual factors for all reflections included in the refinement	0.0714
Goodness-of-fit parameter for all reflections included in the refinement	0.915
Diffraction radiation probe	x-ray
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
178800 (current)	2016-03-21	cif/4/10/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/10/54.	4105479.cif
120076	2014-07-11	Adding DOIs to range 4/10 structures.	4105479.cif
34330	2012-02-24	cif/4/ Reorganising CIF range 4 into a prefix tree.	4105479.cif
30675	2011-11-14	../uploads/cif-deposit/cod/cif Adding structures of 4105479 via cif-deposit CGI script.	4105479.cif