Crystallography Open Database

Information card for entry 7116338

Preview

Structure parameters

Formula	C16 H13 N S
Calculated formula	C16 H13 N S
SMILES	s1c2n(c3ccccc3c2c2c1cc(cc2)C)C
Title of publication	Palladium-catalyzed benzothieno[2,3-b]indole formation via dehydrative-dehydrogenative double C-H sulfuration using sulfur powder, indoles and cyclohexanones
Authors of publication	Yunfeng Liao; Yi Peng; Hongrui Qi; Guo-Jun Deng; Hang Gonga; Chao-Jun Li
Journal of publication	Chem.Commun.
Year of publication	2015
Journal volume	51
Pages of publication	1031
a	5.7076 ± 0.0011 Å
b	20.718 ± 0.004 Å
c	21.125 ± 0.004 Å
α	90°
β	90°
γ	90°
Cell volume	2498 ± 0.8 Å³
Cell temperature	173.15 K
Ambient diffraction temperature	173.15 K
Number of distinct elements	4
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	0.093
Residual factor for significantly intense reflections	0.0835
Weighted residual factors for significantly intense reflections	0.1728
Weighted residual factors for all reflections included in the refinement	0.1774
Goodness-of-fit parameter for all reflections included in the refinement	1.304
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
301857 (current)	2025-08-22	Add cross-references to PubChem compounds in COD range 7/11/ Each referenced PubChem compound corresponds to the full crystal structure.	7116338.cif
180277	2016-03-26	cif/7/11/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 7/11/63.	7116338.cif
129558	2015-01-12	cif/ Adding structures of 7116338 via cif-deposit CGI script.	7116338.cif