Crystallography Open Database

Information card for entry 7212966

Preview

Coordinates	7212966.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C20 H20 N4 O4
Calculated formula	C20 H20 N4 O4
SMILES	O=N(=O)c1c(N/N=C\2[C@@]3([C@H](C[C@H](C2)c2ccccc2)C3)C)ccc(N(=O)=O)c1.O=N(=O)c1c(N/N=C\2[C@]3([C@@H](C[C@@H](C2)c2ccccc2)C3)C)ccc(N(=O)=O)c1
Title of publication	Stereocontrol in the intramolecular Buchner reaction of diazoketones
Authors of publication	Maguire, Anita R.; Buckley, N. Rachael; O’Leary, Patrick; Ferguson, George
Journal of publication	Journal of the Chemical Society, Perkin Transactions 1
Year of publication	1998
Journal issue	24
Pages of publication	4077
a	7.943 ± 0.005 Å
b	8 ± 0.003 Å
c	16.237 ± 0.003 Å
α	101.63 ± 0.02°
β	93.12 ± 0.03°
γ	112.79 ± 0.03°
Cell volume	921.6 ± 0.7 Å³
Cell temperature	294 ± 1 K
Ambient diffraction temperature	294 ± 1 K
Number of distinct elements	4
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.1577
Residual factor for significantly intense reflections	0.0541
Weighted residual factors for all reflections	0.1376
Weighted residual factors for significantly intense reflections	0.1152
Goodness-of-fit parameter for all reflections	0.835
Goodness-of-fit parameter for significantly intense reflections	1.192
Diffraction radiation wavelength	0.7107 Å
Diffraction radiation type	MolybdenumKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
180460 (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 7/21/29.	7212966.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.	7212966.cif
132129	2015-02-20	cod/ (robertas@burundukas) Changed 'Insert the chemical name here' placeholders into '?': codsql 'select file, chemname from data where chemname like "%name%here%" ' -NB \ \| awk '{print $1}' \ \| codid2file \ \| xargs perl -0777 -i -pe \ 's/ \b (?i:_chemical_name_systematic) \b \K (?: \s (?!\n) )* \n ; \s* ( \? \s* .Insert\ the\ chemical\ name\ here\. \| insert\ name\ here \| name\ here \| Insert\ the\ systematic\ name\ here \| systematic\ name\ to\ be\ included\ here ) \s+ (?<= \n ) ; (?= \n ) / ?/ixms'	7212966.cif
95028	2014-01-28	cif/ Adding structures of 7212966 via cif-deposit CGI script.	7212966.cif