Crystallography Open Database

Information card for entry 7157497

Preview

Coordinates	7157497.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C17 H11 N O3 S2
Calculated formula	C17 H11 N O3 S2
SMILES	S1C(S(=O)(=O)c2c3ccccc3[nH]c2)=CC(=O)c2c1cccc2
Title of publication	Newly synthesized 3-sulfenylindole derivatives from 4-hydroxydithiocoumarin using an oxidative cross dehydrogenative coupling reaction (OCDCR): potential lead molecules for antiproliferative activity.
Authors of publication	Mondal, Santa; Mahato, Karuna; Arora, Neha; Kankane, Dheerendra; Singh, Umed Pratap; Ali, Saghir; Khan, Aftab Hossain; Ghosh, Siddhartha S.; Khan, Abu T.
Journal of publication	Organic & biomolecular chemistry
Year of publication	2020
Journal volume	18
Journal issue	21
Pages of publication	4104 - 4113
a	6.4978 ± 0.0004 Å
b	14.5164 ± 0.0014 Å
c	16.2262 ± 0.0014 Å
α	90°
β	90°
γ	90°
Cell volume	1530.5 ± 0.2 Å³
Cell temperature	296 ± 2 K
Ambient diffraction temperature	296 ± 2 K
Number of distinct elements	5
Space group number	19
Hermann-Mauguin space group symbol	P 21 21 21
Hall space group symbol	P 2ac 2ab
Residual factor for all reflections	0.0933
Residual factor for significantly intense reflections	0.0576
Weighted residual factors for significantly intense reflections	0.09
Weighted residual factors for all reflections included in the refinement	0.1094
Goodness-of-fit parameter for all reflections included in the refinement	1.011
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
252930 (current)	2020-06-05	cif/ Updating files of 7157497, 7157498 Original log message: Adding full bibliography for 7157497--7157498.cif.	7157497.cif
251979	2020-05-12	cif/ Adding structures of 7157497, 7157498 via cif-deposit CGI script.	7157497.cif