Information card for entry 1507499

Structure parameters

• Formula: C12 H13 Br Cl N3 S
• Calculated formula: C12 H13 Br Cl N3 S
• Title of publication: Structure-Based Design and Synthesis of Potent Matrix Metalloproteinase Inhibitors Derived from a 6H-1,3,4-Thiadiazine Scaffold
• Authors of publication: Schröder, Jörg; Henke, Andreas; Wenzel, Herbert; Brandstetter, Hans; Stammler, Hans G.; Stammler, Anja; Pfeiffer, Wolf D.; Tschesche, Harald
• Journal of publication: Journal of Medicinal Chemistry
• Year of publication: 2001
• Journal volume: 44
• Journal issue: 20
• Pages of publication: 3231
• a: 21.335 ± 0.0006 Å
• b: 9.315 ± 0.0002 Å
• c: 14.491 ± 0.0004 Å
• α: 90 ± 0.0017°
• β: 102.995 ± 0.0019°
• γ: 90 ± 0.003°
• Cell volume: 2806.12 ± 0.13 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 6
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0699
• Residual factor for significantly intense reflections: 0.0456
• Weighted residual factors for significantly intense reflections: 0.0813
• Weighted residual factors for all reflections included in the refinement: 0.0881
• Goodness-of-fit parameter for all reflections included in the refinement: 1.037
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No