Information card for entry 7247578

Structure parameters

• Formula: C9 H10 N2 O2 S2
• Calculated formula: C9 H10 N2 O2 S2
• SMILES: S=C(Sc1ccc(N(=O)=O)cc1)N(C)C
• Title of publication: Metal-free, tert-butyl nitrite promoted C(sp2)–S coupling reaction: the synthesis of aryl dithiocarbamates and analysis of antimicrobial activity by ‘in silico’ and ‘in vitro’ methods for drug modification
• Authors of publication: Pal, Satyajit; Sarkar, Subhankar; Mukherjee, Anindita; Kundu, Anupam; Sen, Animesh; Rath, Jnanendra; Santra, Sougata; Zyryanov, Grigory V.; Majee, Adinath
• Journal of publication: Green Chemistry
• Year of publication: 2023
• Journal volume: 25
• Journal issue: 23
• Pages of publication: 9847 - 9856
• a: 7.5418 ± 0.0003 Å
• b: 11.3152 ± 0.0004 Å
• c: 12.9845 ± 0.0005 Å
• α: 90°
• β: 96.939 ± 0.001°
• γ: 90°
• Cell volume: 1099.94 ± 0.07 ų
• Cell temperature: 142 ± 2 K
• Ambient diffraction temperature: 142 ± 2 K
• Number of distinct elements: 5
• 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: 0.0669
• Residual factor for significantly intense reflections: 0.0475
• Weighted residual factors for significantly intense reflections: 0.1383
• Weighted residual factors for all reflections included in the refinement: 0.1668
• Goodness-of-fit parameter for all reflections included in the refinement: 1.023
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No