Information card for entry 4506420

Structure parameters

• Formula: C15 H16 N2 O5 S3
• Calculated formula: C15 H16 N2 O5 S3
• Title of publication: Structure-Activity Relationship for Thiirane-Based Gelatinase Inhibitors.
• Authors of publication: Lee, Mijoon; Ikejiri, Masahiro; Klimpel, Dennis; Toth, Marta; Espahbodi, Mana; Hesek, Dusan; Forbes, Christopher; Kumarasiri, Malika; Noll, Bruce C.; Chang, Mayland; Mobashery, Shahriar
• Journal of publication: ACS medicinal chemistry letters
• Year of publication: 2012
• Journal volume: 3
• Journal issue: 6
• Pages of publication: 490 - 495
• a: 5.7099 ± 0.0004 Å
• b: 10.7256 ± 0.0006 Å
• c: 15.2849 ± 0.0012 Å
• α: 107.324 ± 0.005°
• β: 95.601 ± 0.005°
• γ: 99.714 ± 0.004°
• Cell volume: 869.86 ± 0.11 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0407
• Residual factor for significantly intense reflections: 0.0381
• Weighted residual factors for significantly intense reflections: 0.0986
• Weighted residual factors for all reflections included in the refinement: 0.1004
• Goodness-of-fit parameter for all reflections included in the refinement: 1.077
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No