Information card for entry 7150906

Structure parameters

• Common name: acceptor-substituted oxirane
• Formula: C12 H11 N O7
• Calculated formula: C12 H11 N O7
• Title of publication: A comparative study on the experimentally derived electron densities of three protease inhibitor model compounds
• Authors of publication: Grabowsky, Simon; Pfeuffer, Thomas; Morgenroth, Wolfgang; Paulmann, Carsten; Schirmeister, Tanja; Luger, Peter
• Journal of publication: Organic & Biomolecular Chemistry
• Year of publication: 2008
• Journal volume: 6
• Journal issue: 13
• Pages of publication: 2295 - 2307
• a: 7.746 ± 0.001 Å
• b: 8.08 ± 0.001 Å
• c: 11.835 ± 0.001 Å
• α: 86.198 ± 0.001°
• β: 74.105 ± 0.001°
• γ: 60.673 ± 0.001°
• Cell volume: 619.07 ± 0.12 ų
• Cell temperature: 100 K
• Ambient diffraction temperature: 100 K
• Number of distinct elements: 4
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.058
• Residual factor for significantly intense reflections: 0.032
• Weighted residual factors for all reflections included in the refinement: 0.044
• RFsqd: 0.048
• Goodness-of-fit parameter for all reflections included in the refinement: 0.996
• Diffraction radiation wavelength: 0.56 Å
• Diffraction radiation type: synchrotron
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No