Crystallography Open Database

Information card for entry 7213179

Preview

Coordinates	7213179.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C18 H22 Cl N O2
Calculated formula	C18 H22 Cl N O2
SMILES	Clc1ccc([C@]23OC[C@@H]4CCCC[C@H]4N2C(=O)[C@H](C3)C)cc1.Clc1ccc([C@@]23OC[C@H]4CCCC[C@@H]4N2C(=O)[C@@H](C3)C)cc1
Title of publication	NMR and X-ray structural study of saturated ( p-chlorophenyl)pyrrolo[1,2-a][3,1]benzoxazin-1-ones prepared from aroylisobutyric acid and cyclic amino alcohols. High energy barriers for hindered rotation of bridgehead phenyl groups
Authors of publication	Tähtinen, Petri; Sillanpää, Reijo; Stájer, Géza; Szabó, Angela E.; Pihlaja, Kalevi
Journal of publication	Journal of the Chemical Society, Perkin Transactions 2
Year of publication	1999
Journal issue	10
Pages of publication	2011
a	26.623 ± 0.002 Å
b	11.443 ± 0.003 Å
c	10.698 ± 0.002 Å
α	90°
β	90°
γ	90°
Cell volume	3259.1 ± 1.1 Å³
Cell temperature	294 ± 2 K
Ambient diffraction temperature	294 ± 2 K
Number of distinct elements	5
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	0.1465
Residual factor for significantly intense reflections	0.0526
Weighted residual factors for significantly intense reflections	0.0968
Weighted residual factors for all reflections included in the refinement	0.1184
Goodness-of-fit parameter for all reflections included in the refinement	1.024
Diffraction radiation wavelength	0.71069 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
180462 (current)	2016-03-26	cif/7/21/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 7/21/31.	7213179.cif
134621	2015-04-02	The 'cif_fix_values' script with an option '--fix-only-weighting-scheme' and 'cif_filter' script were run over CIF files which included an incorrect value of the data item '_refine_ls_weighting_scheme'. Read the log for more details. There were more than 18k CIF files with values to modify. Usually these incorrect values include comment with formulas, but values of this data item must be an enumerator. The script creates new data item '_refine_ls_weighting_details' to store these comments with formulas, and writes the enumerator 'calc' as a value of data item '_refine_ls_weighting_scheme'. There exists some exceptions in the script.	7213179.cif
95857	2014-01-28	cif/ Adding structures of 7213178, 7213179, 7213180, 7213181, 7213182 via cif-deposit CGI script.	7213179.cif