Information card for entry 7151808

Structure parameters

• Formula: C14 H10 Cl2 N4 S
• Calculated formula: C14 H10 Cl2 N4 S
• SMILES: Clc1cc(Nc2sc(Nc3cccc(Cl)c3)nn2)ccc1
• Title of publication: Tandem regioselective synthesis of tetrazoles and related heterocycles using iodine.
• Authors of publication: Yella, Ramesh; Khatun, Nilufa; Rout, Saroj Kumar; Patel, Bhisma K.
• Journal of publication: Organic & biomolecular chemistry
• Year of publication: 2011
• Journal volume: 9
• Journal issue: 9
• Pages of publication: 3235 - 3245
• a: 29.6523 ± 0.001 Å
• b: 5.863 ± 0.0003 Å
• c: 17.344 ± 0.0007 Å
• α: 90°
• β: 108.649 ± 0.003°
• γ: 90°
• Cell volume: 2857 ± 0.2 ų
• Cell temperature: 298 ± 2 K
• Ambient diffraction temperature: 298 ± 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: 0.04
• Residual factor for significantly intense reflections: 0.0319
• Weighted residual factors for significantly intense reflections: 0.0735
• Weighted residual factors for all reflections included in the refinement: 0.0778
• Goodness-of-fit parameter for all reflections included in the refinement: 0.988
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No