Information card for entry 1507121

Structure parameters

• Formula: C8 H11 N O3
• Calculated formula: C8 H11 N O3
• SMILES: Oc1c(c[nH]c1C(=O)OCC)C
• Title of publication: Synthesis and peptide binding properties of methoxypyrrole amino acids (MOPAS).
• Authors of publication: Bonauer, Christoph; Zabel, Manfred; König, Burkhard
• Journal of publication: Organic letters
• Year of publication: 2004
• Journal volume: 6
• Journal issue: 9
• Pages of publication: 1349 - 1352
• a: 7.0752 ± 0.0006 Å
• b: 11.9826 ± 0.0012 Å
• c: 9.9718 ± 0.0008 Å
• α: 90°
• β: 93.814 ± 0.01°
• γ: 90°
• Cell volume: 843.53 ± 0.13 ų
• Cell temperature: 173 K
• Ambient diffraction temperature: 173 ± 1 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0418
• Residual factor for significantly intense reflections: 0.0378
• Weighted residual factors for significantly intense reflections: 0.1023
• Weighted residual factors for all reflections included in the refinement: 0.1053
• Goodness-of-fit parameter for all reflections included in the refinement: 1.062
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No