Crystallography Open Database

Information card for entry 4105691

Preview

Coordinates	4105691.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C21 H20 N2 O3
Calculated formula	C21 H20 N2 O3
SMILES	C12(Cc3ccccc3CC1c1ccccc1)C(=O)N(C)C(=O)N(C2=O)C
Title of publication	Expeditious Construction of a Carbobicyclic Skeleton via sp3-C-H Functionalization: Hydride Shift from an Aliphatic Tertiary Position in an Internal Redox Process
Authors of publication	Keiji Mori; Shosaku Sueoka; Takahiko Akiyama
Journal of publication	Journal of the American Chemical Society
Year of publication	2011
Journal volume	133
Pages of publication	2424 - 2426
a	7.2644 ± 0.0016 Å
b	12.669 ± 0.003 Å
c	18.735 ± 0.004 Å
α	90°
β	100.899 ± 0.003°
γ	90°
Cell volume	1693.1 ± 0.7 Å³
Cell temperature	123 K
Ambient diffraction temperature	123 K
Number of distinct elements	4
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	0.0734
Residual factor for significantly intense reflections	0.0603
Weighted residual factors for significantly intense reflections	0.1753
Weighted residual factors for all reflections included in the refinement	0.1849
Goodness-of-fit parameter for all reflections included in the refinement	1.094
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
178802 (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 4/10/56.	4105691.cif
91935	2013-12-29	cod/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the rest of COD CIFs.	4105691.cif
52452	2012-04-11	../uploads/cif-deposit/cod/cif Adding structures of 4105691 via cif-deposit CGI script.	4105691.cif