Information card for entry 2019689

Structure parameters

• Common name: (R)-2(-4-Phenoxyphenylmethyl)thiirane
• Chemical name: (<i>R</i>)-2-(4-Phenoxyphenylsulfonylmethyl)thiirane
• Formula: C15 H14 O3 S2
• Calculated formula: C15 H14 O3 S2
• SMILES: S(=O)(=O)(c1ccc(Oc2ccccc2)cc1)C[C@@H]1SC1
• Title of publication: Enantiomers of a selective gelatinase inhibitor: (<i>R</i>)- and (<i>S</i>)-2-[(4-phenoxyphenyl)sulfonylmethyl]thiirane
• Authors of publication: Lee, Mijoon; Hesek, Dusan; Noll, Bruce C.; Oliver, Allen G.; Mobashery, Shahriar
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 2014
• Journal volume: 70
• Journal issue: 11
• Pages of publication: 1003 - 1006
• a: 5.3891 ± 0.0003 Å
• b: 28.3231 ± 0.0013 Å
• c: 9.2503 ± 0.0004 Å
• α: 90°
• β: 95.434 ± 0.003°
• γ: 90°
• Cell volume: 1405.58 ± 0.12 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 4
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.0457
• Residual factor for significantly intense reflections: 0.0378
• Weighted residual factors for significantly intense reflections: 0.092
• Weighted residual factors for all reflections included in the refinement: 0.0966
• Goodness-of-fit parameter for all reflections included in the refinement: 1.066
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes