Information card for entry 2241416

Structure parameters

• Chemical name: Ethyl 2-(2-{1-[<i>N</i>-(4-bromophenyl)-2-oxo-2-phenylacetamido]-2-<i>tert</i>-butylamino-2-oxoethyl]-1<i>H</i>-pyrrol-1-yl)acetate
• Formula: C28 H30 Br N3 O5
• Calculated formula: C28 H30 Br N3 O5
• SMILES: Brc1ccc(cc1)N(C(c1cccn1CC(=O)OCC)C(=O)NC(C)(C)C)C(=O)C(=O)c1ccccc1
• Title of publication: Crystal structure of ethyl 2-(2-{1-[<i>N</i>-(4-bromophenyl)-2-oxo-2-phenylacetamido]-2-<i>tert</i>-butylamino-2-oxoethyl}-1<i>H</i>-pyrrol-1-yl)acetate
• Authors of publication: Moriguchi, Tetsuji; Jalli, Venkataprasad; Krishnamurthy, Suvratha; Tsuge, Akihiko; Yoza, Kenji
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2015
• Journal volume: 71
• Journal issue: 12
• Pages of publication: o1049 - o1050
• a: 11.656 ± 0.003 Å
• b: 17.997 ± 0.005 Å
• c: 13.463 ± 0.004 Å
• α: 90°
• β: 97.351 ± 0.003°
• γ: 90°
• Cell volume: 2801 ± 1.3 ų
• Cell temperature: 120 ± 2 K
• Ambient diffraction temperature: 120 ± 2 K
• Number of distinct elements: 5
• 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: 0.0679
• Residual factor for significantly intense reflections: 0.0406
• Weighted residual factors for significantly intense reflections: 0.0806
• Weighted residual factors for all reflections included in the refinement: 0.0862
• Goodness-of-fit parameter for all reflections included in the refinement: 1.352
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes