Information card for entry 7150904

Structure parameters

• Common name: substituted aziridine
• Formula: C12 H12 N2 O6
• Calculated formula: C12 H12 N2 O6
• SMILES: O=N(=O)c1ccc(C2NC2(C(=O)OC)C(=O)OC)cc1
• 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: 8.013 ± 0.002 Å
• b: 13.312 ± 0.003 Å
• c: 13.652 ± 0.002 Å
• α: 105.984 ± 0.007°
• β: 106.137 ± 0.012°
• γ: 107.137 ± 0.009°
• Cell volume: 1231.4 ± 0.5 ų
• Cell temperature: 9 K
• Ambient diffraction temperature: 9 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: 0.0427
• Residual factor for significantly intense reflections: 0.0271
• Weighted residual factors for all reflections included in the refinement: 0.0241
• Goodness-of-fit parameter for all reflections included in the refinement: 1.854
• Diffraction radiation wavelength: 0.56 Å
• Diffraction radiation type: synchrotron
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No