Information card for entry 7228924

Structure parameters

• Formula: C18 H22 N2 O5 S2
• Calculated formula: C18 H22 N2 O5 S2
• SMILES: S(=O)(=O)([O-])c1cc2sc(nc2cc1)c1ccccc1.O1CC[NH+](CC1)C.O
• Title of publication: Elemental Sulfur as Polyvalent Reagent in Redox Condensation with o-Chloronitrobenzenes and Benzaldehydes: Three-Component Access to 2-Arylbenzothiazoles
• Authors of publication: Nguyen, Le Anh; Ngo, Anh Quoc; Retailleau, Pascal; Nguyen, Thanh Binh
• Journal of publication: Green Chem.
• Year of publication: 2017
• a: 7.4735 ± 0.0001 Å
• b: 11.8551 ± 0.0002 Å
• c: 42.384 ± 0.003 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 3755.2 ± 0.3 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 5
• Space group number: 61
• Hermann-Mauguin space group symbol: P b c a
• Hall space group symbol: -P 2ac 2ab
• Residual factor for all reflections: 0.0888
• Residual factor for significantly intense reflections: 0.0472
• Weighted residual factors for significantly intense reflections: 0.1051
• Weighted residual factors for all reflections included in the refinement: 0.1523
• Goodness-of-fit parameter for all reflections included in the refinement: 1.138
• Diffraction radiation wavelength: 1.54187 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No