Crystallography Open Database

Information card for entry 4033618

Preview

Coordinates	4033618.cif
Original paper (by DOI)	HTML

Structure parameters

Common name	chlorophenyl phenylselanyl benzo imidazo thiazine
Chemical name	4-(4-chlorophenyl)-3-(phenylselanyl)-2H-benzo[4,5]imidazo[2,1-b][1,3]thiazine
Formula	C22 H15 Cl N2 S Se
Calculated formula	C22 H15 Cl N2 S Se
SMILES	[Se](C1=C(n2c3ccccc3nc2SC1)c1ccc(Cl)cc1)c1ccccc1
Title of publication	Cyclization of Thiopropargyl Benzimidazoles by Combining Iron(III) Chloride and Diorganyl Diselenides.
Authors of publication	Goulart, Tales A. C.; Kazmirski, João A G; Back, Davi F.; Zeni, Gilson
Journal of publication	The Journal of organic chemistry
Year of publication	2019
Journal volume	84
Journal issue	21
Pages of publication	14113 - 14126
a	5.999 ± 0.003 Å
b	7.392 ± 0.003 Å
c	21.647 ± 0.012 Å
α	90°
β	96.023 ± 0.017°
γ	90°
Cell volume	954.6 ± 0.8 Å³
Cell temperature	295 ± 2 K
Ambient diffraction temperature	295 ± 2 K
Number of distinct elements	6
Space group number	4
Hermann-Mauguin space group symbol	P 1 21 1
Hall space group symbol	P 2yb
Residual factor for all reflections	0.0272
Residual factor for significantly intense reflections	0.0243
Weighted residual factors for significantly intense reflections	0.0564
Weighted residual factors for all reflections included in the refinement	0.0572
Goodness-of-fit parameter for all reflections included in the refinement	1.039
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
223225 (current)	2019-11-04	cif/ Updating files of 4033616, 4033617, 4033618 Original log message: Adding full bibliography for 4033616--4033618.cif.	4033618.cif
219610	2019-10-28	cif/ Adding structures of 4033618 via cif-deposit CGI script.	4033618.cif