Information card for entry 2020900

Structure parameters

• Chemical name: <i>N</i>-(3-Methoxyphenyl)-<i>N</i>'-(pyridin-2-yl)thiourea
• Formula: C13 H13 N3 O S
• Calculated formula: C13 H13 N3 O S
• SMILES: S=C(Nc1ncccc1)Nc1cc(OC)ccc1
• Title of publication: Copper(II)- and gold(III)-mediated cyclization of a thiourea to a substituted 2-aminobenzothiazole
• Authors of publication: Schroeder, Zachary W.; Hiscock, L. K.; Dawe, Louise Nicole
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 2017
• Journal volume: 73
• Journal issue: 11
• Pages of publication: 905 - 910
• a: 8.4341 ± 0.0002 Å
• b: 8.6991 ± 0.0002 Å
• c: 10.1083 ± 0.0002 Å
• α: 91.249 ± 0.002°
• β: 113.506 ± 0.002°
• γ: 110.292 ± 0.002°
• Cell volume: 626.74 ± 0.03 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173.15 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0337
• Residual factor for significantly intense reflections: 0.033
• Weighted residual factors for significantly intense reflections: 0.0835
• Weighted residual factors for all reflections included in the refinement: 0.0838
• Goodness-of-fit parameter for all reflections included in the refinement: 1.109
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes