Information card for entry 7150905

Structure parameters

• Common name: acceptor-substituted aziridine
• Formula: C12 H12 N2 O6
• Calculated formula: C12 H12 N2 O6
• 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: 8.0274 ± 0.0016 Å
• b: 13.333 ± 0.003 Å
• c: 13.674 ± 0.003 Å
• α: 105.97 ± 0.03°
• β: 106.05 ± 0.03°
• γ: 107.14 ± 0.03°
• Cell volume: 1238.5 ± 0.7 ų
• Cell temperature: 27 ± 2 K
• Ambient diffraction temperature: 27 ± 2 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: 0.052
• Residual factor for significantly intense reflections: 0.033
• Weighted residual factors for all reflections included in the refinement: 0.039
• RFsqd: 0.045
• Goodness-of-fit parameter for all reflections included in the refinement: 1.426
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No