Information card for entry 4032341

Structure parameters

• Formula: C22 H18 Cl N3 O2 S
• Calculated formula: C22 H18 Cl N3 O2 S
• SMILES: S(=O)(=O)(N1c2n(c3c(n2)cccc3)C(c2ccc(Cl)cc2)C1)c1ccc(cc1)C
• Title of publication: Stereoselective Copper-Catalyzed Cross-Coupling of Aziridines with Benzimidazoles via Nucleophilic Ring Opening and C(sp(2))-H Functionalization.
• Authors of publication: De, Pinaki Bhusan; Pradhan, Sourav; Punniyamurthy, Tharmalingam
• Journal of publication: The Journal of organic chemistry
• Year of publication: 2017
• Journal volume: 82
• Journal issue: 6
• Pages of publication: 3183 - 3191
• a: 9.7527 ± 0.0006 Å
• b: 8.3311 ± 0.0006 Å
• c: 24.3083 ± 0.0018 Å
• α: 90°
• β: 100.212 ± 0.006°
• γ: 90°
• Cell volume: 1943.8 ± 0.2 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 6
• 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: 0.0679
• Residual factor for significantly intense reflections: 0.0496
• Weighted residual factors for significantly intense reflections: 0.1295
• Weighted residual factors for all reflections included in the refinement: 0.138
• Goodness-of-fit parameter for all reflections included in the refinement: 1.081
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No