Information card for entry 4506416

Structure parameters

• Formula: C15 H13 I O3 S2
• Calculated formula: C15 H13 I O3 S2
• 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: 9.0219 ± 0.0002 Å
• b: 5.1183 ± 0.0001 Å
• c: 34.1133 ± 0.0007 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1575.24 ± 0.06 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 5
• Space group number: 33
• Hermann-Mauguin space group symbol: P n a 21
• Hall space group symbol: P 2c -2n
• Residual factor for all reflections: 0.0252
• Residual factor for significantly intense reflections: 0.0246
• Weighted residual factors for significantly intense reflections: 0.0524
• Weighted residual factors for all reflections included in the refinement: 0.0525
• Goodness-of-fit parameter for all reflections included in the refinement: 1.096
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No