Crystallography Open Database

Information card for entry 2232922

Preview

Coordinates	2232922.cif
Structure factors	2232922.hkl
Original IUCr paper	HTML

Structure parameters

Chemical name	(7a<i>R</i>,12b<i>S</i>)-8,12b-Dihydro-7a<i>H</i>- indeno[1',2':5,6][1,4]selenazino[2,3,4-<i>ij</i>]quinolin-13-ium hydrogen sulfate
Formula	C18 H15 N O4 S Se
Calculated formula	C18 H15 N O4 S Se
SMILES	c1ccc2cccc3[Se][C@@H]4Cc5ccccc5[C@@H]4[n+]1c23.S(=O)(=O)([O-])O.c1ccc2cccc3[Se][C@H]4Cc5ccccc5[C@H]4[n+]1c23.S(=O)(=O)([O-])O
Title of publication	(7a<i>R</i>,12b<i>S</i>)-8,12b-Dihydro-7a<i>H</i>-indeno[1',2':5,6][1,4]selenazino[2,3,4-<i>ij</i>]quinolin-13-ium hydrogen sulfate
Authors of publication	Mammadova, Gunay Z.; Matsulevich, Zhanna V.; Borisova, Galina N.; Borisov, Alexander V.; Khrustalev, Victor N.
Journal of publication	Acta Crystallographica Section E
Year of publication	2011
Journal volume	67
Journal issue	12
Pages of publication	o3286 - o3287
a	11.1355 ± 0.0011 Å
b	19.5653 ± 0.0019 Å
c	7.9609 ± 0.0008 Å
α	90°
β	107.005 ± 0.002°
γ	90°
Cell volume	1658.6 ± 0.3 Å³
Cell temperature	120 ± 2 K
Ambient diffraction temperature	120 ± 2 K
Number of distinct elements	6
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/c 1
Hall space group symbol	-P 2ybc
Residual factor for all reflections	0.0716
Residual factor for significantly intense reflections	0.0439
Weighted residual factors for significantly intense reflections	0.0989
Weighted residual factors for all reflections included in the refinement	0.1139
Goodness-of-fit parameter for all reflections included in the refinement	1
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	Yes

Version history

Revision	Date	Message	Files
181251 (current)	2016-04-03	hkl/2/23/ (antanas@echidna) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 2/23/29.	2232922.cif 2232922.hkl
176798	2016-02-21	cif/2/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 2/23.	2232922.cif 2232922.hkl
120072	2014-07-11	Adding DOIs to range 2 structures.	2232922.cif 2232922.hkl
88064	2013-08-29	Adding _cod_database_fobs_code data item to all COD CIFs that have Fobs deposited and did not have this data item yet.	2232922.cif 2232922.hkl
31968	2012-01-03	hkl/ Adding automatically assigned IUCr Fobs data for the rest of the year 2001 structures.	2232922.cif 2232922.hkl
31808	2012-01-02	../uploads/cif-deposit/cod/cif Adding structures of 2232922 via cif-deposit CGI script.	2232922.cif