Information card for entry 4515873

Structure parameters

• Formula: C23 H17 N3 O4 S3
• Calculated formula: C23 H17 N3 O4 S3
• SMILES: S(=O)(=O)(N(S(=O)(=O)c1ccccc1)c1n2ccccc2nc1c1sccc1)c1ccccc1
• Title of publication: (Diacetoxy)iodobenzene-Mediated Regioselective Imidation of Imidazoheterocycles with <i>N</i>-Fluorobenzenesulfonimide.
• Authors of publication: Singsardar, Mukta; Mondal, Susmita; Sarkar, Rajib; Hajra, Alakananda
• Journal of publication: ACS omega
• Year of publication: 2018
• Journal volume: 3
• Journal issue: 10
• Pages of publication: 12505 - 12512
• a: 12.59 ± 0.03 Å
• b: 19.81 ± 0.05 Å
• c: 18.88 ± 0.04 Å
• α: 90°
• β: 97.17 ± 0.02°
• γ: 90°
• Cell volume: 4672 ± 19 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.1507
• Residual factor for significantly intense reflections: 0.0931
• Weighted residual factors for significantly intense reflections: 0.2481
• Weighted residual factors for all reflections included in the refinement: 0.293
• Goodness-of-fit parameter for all reflections included in the refinement: 1.803
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No