Information card for entry 2011928

Structure parameters

• Chemical name: (2S)-N-[5-(5-chloro-2-thienyl)-6H-1,3,4-thiadiazin-2-yl]-2- [(phenylsulfonyl)amino]propanamide
• Formula: C16 H15 Cl N4 O3 S3
• Calculated formula: C16 H15 Cl N4 O3 S3
• SMILES: s1c(Cl)ccc1C1=NN=C(SC1)NC(=O)[C@@H](NS(=O)(=O)c1ccccc1)C
• 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: 10.613 ± 0.004 Å
• b: 11.193 ± 0.004 Å
• c: 16.399 ± 0.005 Å
• α: 90°
• β: 102.48 ± 0.03°
• γ: 90°
• Cell volume: 1902 ± 1.2 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 6
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.107
• Residual factor for significantly intense reflections: 0.061
• Weighted residual factors for all reflections included in the refinement: 0.125
• Goodness-of-fit parameter for all reflections included in the refinement: 1.016
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes