Information card for entry 7157498

Structure parameters

• Formula: C17 H11 N O S2
• Calculated formula: C17 H11 N O S2
• SMILES: S1C(Sc2c3c([nH]c2)cccc3)=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: 17.5086 ± 0.001 Å
• b: 11.7781 ± 0.0008 Å
• c: 13.9721 ± 0.0009 Å
• α: 90°
• β: 92.715 ± 0.006°
• γ: 90°
• Cell volume: 2878.1 ± 0.3 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 5
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.0592
• Residual factor for significantly intense reflections: 0.0461
• Weighted residual factors for significantly intense reflections: 0.1283
• Weighted residual factors for all reflections included in the refinement: 0.145
• Goodness-of-fit parameter for all reflections included in the refinement: 0.998
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No