Crystallography Open Database

Information card for entry 4022072

4022071 << 4022072 >> 4022073

Preview

Coordinates	4022072.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C22 H21 N O
Calculated formula	C22 H21 N O
SMILES	O[C@H](c1c(cc(cc1C)C)C)[C@H](C#N)c1cc2ccccc2cc1.O[C@@H](c1c(cc(cc1C)C)C)[C@@H](C#N)c1cc2ccccc2cc1
Title of publication	Effect of 2,6-Disubstituted Aryl Groups on Acyclic Conformation: Preference for an Antiperiplanar Orientation of the Geminal and Vicinal Hydrogens
Authors of publication	Paul R. Carlier; Yiqun Zhang; Carla Slebodnick; Michael M.-C. Lo; Ian D. Williams
Journal of publication	Journal of Organic Chemistry
Year of publication	2006
Journal volume	71
Pages of publication	8835 - 8841
a	7.5969 ± 0.0003 Å
b	19.9937 ± 0.0008 Å
c	22.45 ± 0.007 Å
α	90°
β	90°
γ	90°
Cell volume	3409.9 ± 1.1 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	4
Space group number	61
Hermann-Mauguin space group symbol	P b c a
Hall space group symbol	-P 2ac 2ab
Residual factor for all reflections	0.095
Residual factor for significantly intense reflections	0.036
Weighted residual factors for significantly intense reflections	0.0623
Weighted residual factors for all reflections included in the refinement	0.072
Goodness-of-fit parameter for all reflections included in the refinement	0.842
Diffraction radiation probe	x-ray
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
277840 (current)	2022-09-14	cif/ Added space group information derived from the space group operation list using the 'cif_filter' program.	4022072.cif
178398	2016-03-21	cif/4/02/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/02/20.	4022072.cif
120074	2014-07-11	Adding DOIs to range 4/02 structures.	4022072.cif
34330	2012-02-24	cif/4/ Reorganising CIF range 4 into a prefix tree.	4022072.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.	4022072.cif
966	2010-01-30	cif/ Adding _cod_database_code tags to all COD entries. Adding tag description to the cif_cod.dic dictionary so that COD entries can be validated.	4022072.cif
111	2008-02-10	Adding processed CIF files with datat from the J-Org-Chem-2006/.	4022072.cif