Crystallography Open Database

Information card for entry 4105692

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Structure parameters

Formula	C18 H22 N2 O3
Calculated formula	C18 H22 N2 O3
SMILES	c12cccc(c1CCC2(C)C)CC1C(=O)N(C(=O)N(C1=O)C)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	15.822 ± 0.003 Å
b	64.769 ± 0.013 Å
c	6.4071 ± 0.0013 Å
α	90°
β	90°
γ	90°
Cell volume	6566 ± 2 Å³
Cell temperature	123 K
Ambient diffraction temperature	123 K
Number of distinct elements	4
Space group number	43
Hermann-Mauguin space group symbol	F d d 2
Hall space group symbol	F 2 -2d
Residual factor for all reflections	0.0626
Residual factor for significantly intense reflections	0.0485
Weighted residual factors for significantly intense reflections	0.1202
Weighted residual factors for all reflections included in the refinement	0.128
Goodness-of-fit parameter for all reflections included in the refinement	1.035
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
201982 (current)	2017-10-13	cif/ Marking COD entries in range 4 that are known to be related to ChemSpider entries using the _cod_related_entry data loop.	4105692.cif
178802	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.	4105692.cif
91935	2013-12-29	cod/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the rest of COD CIFs.	4105692.cif
52453	2012-04-11	../uploads/cif-deposit/cod/cif Adding structures of 4105692 via cif-deposit CGI script.	4105692.cif