Information card for entry 2011926

Structure parameters

• Chemical name: (2S)-N-[5-(4-chlorophenyl)-2,3-dihydro-6H-1,3,4-thiadiazin-2-ylidene]-2- (phenylsulfonyl)amino]propanamide
• Formula: C18 H17 Cl N4 O3 S2
• Calculated formula: C18 H17 Cl N4 O3 S2
• SMILES: Clc1ccc(cc1)C1=NNC(=N\C(=O)[C@@H](NS(=O)(=O)c2ccccc2)C)/SC1
• 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: 15.6 ± 0.004 Å
• b: 20.764 ± 0.006 Å
• c: 5.826 ± 0.003 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1887.1 ± 1.2 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 6
• Space group number: 18
• Hermann-Mauguin space group symbol: P 21 21 2
• Hall space group symbol: P 2 2ab
• Residual factor for all reflections: 0.074
• Residual factor for significantly intense reflections: 0.051
• Weighted residual factors for all reflections included in the refinement: 0.123
• Goodness-of-fit parameter for all reflections included in the refinement: 1.02
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes