Information card for entry 1507123

Structure parameters

• Formula: C9 H13 N O3
• Calculated formula: C9 H13 N O3
• SMILES: O=C(OCC)c1[nH]cc(c1OC)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: 7.8615 ± 0.0009 Å
• b: 6.9727 ± 0.0005 Å
• c: 8.5838 ± 0.0009 Å
• α: 90°
• β: 91.877 ± 0.013°
• γ: 90°
• Cell volume: 470.28 ± 0.08 ų
• Cell temperature: 293 K
• Ambient diffraction temperature: 173 ± 1 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: 0.0393
• Residual factor for significantly intense reflections: 0.0347
• Weighted residual factors for significantly intense reflections: 0.0825
• Weighted residual factors for all reflections included in the refinement: 0.0846
• Goodness-of-fit parameter for all reflections included in the refinement: 1.026
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No