Information card for entry 7033402

Structure parameters

• Formula: C13 H10 N2 O S
• Calculated formula: C13 H10 N2 O S
• SMILES: S1(=O)N=C(Nc2c1cccc2)c1ccccc1
• Title of publication: Copper-promoted aerial oxidation of benzothiadiazines: access to benzothiadiazine S-oxide heterocycles.
• Authors of publication: Clark, Ewan R.; Hayward, John J.; Leontowicz, Bryce J.; Anwar, Muhammad U.; Pilkington, Melanie; Rawson, Jeremy M.
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2015
• Journal volume: 44
• Journal issue: 5
• Pages of publication: 2071 - 2074
• a: 8.4577 ± 0.0005 Å
• b: 11.9926 ± 0.0007 Å
• c: 21.3438 ± 0.0013 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2164.9 ± 0.2 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 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: 0.0469
• Residual factor for significantly intense reflections: 0.0438
• Weighted residual factors for significantly intense reflections: 0.1101
• Weighted residual factors for all reflections included in the refinement: 0.1118
• Goodness-of-fit parameter for all reflections included in the refinement: 1.195
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No