Crystallography Open Database

Information card for entry 7052021

7052020 << 7052021 >> 7052022

Preview

Coordinates	7052021.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C20 H23 N O
Calculated formula	C20 H23 N O
SMILES	N1(C[C@H](C(=O)[C@H](C1)Cc1ccccc1)Cc1ccccc1)C
Title of publication	Links between through-bond interactions and assembly structure in simple piperidones
Authors of publication	Yuan, Ling; Sumpter, Bobby G.; Abboud, Khalil A.; Castellano, Ronald K.
Journal of publication	New Journal of Chemistry
Year of publication	2008
Journal volume	32
Journal issue	11
Pages of publication	1924
a	9.5059 ± 0.0007 Å
b	12.397 ± 0.0009 Å
c	14.7096 ± 0.0011 Å
α	90°
β	102.928 ± 0.002°
γ	90°
Cell volume	1689.5 ± 0.2 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	0.0696
Residual factor for significantly intense reflections	0.0333
Weighted residual factors for significantly intense reflections	0.0668
Weighted residual factors for all reflections included in the refinement	0.0708
Goodness-of-fit parameter for all reflections included in the refinement	0.787
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
180074 (current)	2016-03-26	cif/7/05/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 7/05/20.	7052021.cif
120112	2014-07-12	Adding DOIs to range 7 structures.	7052021.cif
35909	2012-02-26	cif/7/: reorganising range 7 into a prefix-directory tree.	7052021.cif
5312	2011-01-03	cif/ Adding files, updated with the 'cif_fix_enum' program and the cif_core.dic dictionary. The enumerator values were fixed, mostly incorrect case, but also some values that had extra underscores, dashes or spaces. Unfortunately, 22 had non-ASCII characters with the 8-th bit set, and these got incorrectly interpreted as latin1 characters and converted to their UTF8 equivalents by Perl. To fix the structures, however, they need to be redeposited from the original files with the new CIFParser/cif_filter version.	7052021.cif
1173	2010-05-16	cif/7/: adding data from Dalton-Trans-2008, New-J-Chem-2008, Org-Biomol-Chem-2008 and RSC-2008 processing.	7052021.cif