Information card for entry 2011927

Structure parameters

• Chemical name: (2R)-N-[5-(4-fluoro-phenyl)-6H-1,3,4-thiadiazin-2-yl]-2- [(phenylsulfonyl)amino]propanamide
• Formula: C18 H17 F N4 O3 S2
• Calculated formula: C18 H17 F N4 O3 S2
• SMILES: S1CC(=NN=C1NC(=O)[C@H](NS(=O)(=O)c1ccccc1)C)c1ccc(F)cc1
• Title of publication: Novel heterocyclic inhibitors of matrix metalloproteinases: three 6<i>H</i>-1,3,4-thiadiazines
• Authors of publication: Schröder, Jörg; Wenzel, Herbert; Stammler, Hans-Georg; Stammler, Anja; Neumann, Beate; Tschesche, Harald
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 2001
• Journal volume: 57
• Journal issue: 5
• Pages of publication: 593 - 596
• a: 9.675 ± 0.019 Å
• b: 12.704 ± 0.019 Å
• c: 15.606 ± 0.015 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1918 ± 5 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 6
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.06
• Residual factor for significantly intense reflections: 0.049
• Weighted residual factors for all reflections included in the refinement: 0.128
• Goodness-of-fit parameter for all reflections included in the refinement: 1.011
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes