Crystallography Open Database

Information card for entry 7203891

7203890 << 7203891 >> 7203892

Preview

Coordinates	7203891.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C14 H19 N O4 S
Calculated formula	C14 H19 N O4 S
SMILES	S1(OC[C@H]([C@H]2N1CCc1cc(OC)c(OC)cc21)C)=O.S1(OC[C@@H]([C@@H]2N1CCc1cc(OC)c(OC)cc21)C)=O
Title of publication	Synthesis and stereochemistry of stereoisomeric 1,2,3-oxathiazino[4,3-a]isoquinolines
Authors of publication	Sohár, Pál; Forró, Enik; Lázár, László; Bernáth, Gábor; Sillanpää, Reijo; Fülöp, Ferenc
Journal of publication	Journal of the Chemical Society, Perkin Transactions 2
Year of publication	2000
Journal issue	2
Pages of publication	287
a	9.239 ± 0.0007 Å
b	10.0433 ± 0.0008 Å
c	8.7398 ± 0.0006 Å
α	96.68 ± 0.007°
β	112.885 ± 0.005°
γ	81.562 ± 0.007°
Cell volume	737.48 ± 0.1 Å³
Cell temperature	294.2 K
Ambient diffraction temperature	294.2 K
Number of distinct elements	5
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.035
Residual factor for significantly intense reflections	0.035
Weighted residual factors for all reflections	0.0439
Weighted residual factors for all reflections included in the refinement	0.044
Goodness-of-fit parameter for all reflections	1.686
Goodness-of-fit parameter for all reflections included in the refinement	1.69
Diffraction radiation wavelength	0.7107 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
176453 (current)	2016-02-16	cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 7.	7203891.cif
129439	2015-01-07	cod/ (robertas@burundukas) Correcting values of _exptl_crystal_density_meas and _exptl_crystal_density_method data items: codsql "select codid from validation where message like '%\\'_exptl_crystal_density_meas\\' value \"not measured\" is %'" -NB \ \| codid2file \ \| xargs perl -i -pe "s/_exptl_crystal_density_meas\\s+'not +measured'/_exptl_crystal_density_meas ?/i; \ s/_exptl_crystal_density_method\\s+('not +measured'\|\\?\|none)/_exptl_crystal_density_method ./i"	7203891.cif
120443	2014-07-15	Adding 17924 DOIs guessed from source file names.	7203891.cif
35909	2012-02-26	cif/7/: reorganising range 7 into a prefix-directory tree.	7203891.cif
3890	2010-12-07	cif/7/ Adding CIFs with data extracted from New-J-Chem-2004-2000/, Org-Biomol-Chem-2004-2000/ and RSC-2004-2000/.	7203891.cif