Information card for entry 2013042

Structure parameters

• Chemical name: ethyl 4-acetyl-5-methyl-3-phenyl-1H-pyrrole-2-carboxylate monohydrate
• Formula: C16 H19 N O4
• Calculated formula: C16 H19 N O4
• SMILES: O=C(OCC)c1[nH]c(c(c1c1ccccc1)C(=O)C)C.O
• Title of publication: Hydrogen-bonding and C—H···π interactions in ethyl 4-acetyl-5-methyl-3-phenyl-1<i>H</i>-pyrrole-2-carboxylate monohydrate
• Authors of publication: Ramos Silva, Manuela; Matos Beja, Ana; Paixão, Jose Antonio; Sobral, Abilio J. F. N.; Lopes, Susana H.; Rocha Gonsalves, A. M. d'A.
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 2002
• Journal volume: 58
• Journal issue: 11
• Pages of publication: o685 - o687
• a: 8.9102 ± 0.0004 Å
• b: 17.1911 ± 0.001 Å
• c: 10.4861 ± 0.001 Å
• α: 90°
• β: 105.859 ± 0.008°
• γ: 90°
• Cell volume: 1545.1 ± 0.2 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.045
• Residual factor for significantly intense reflections: 0.04
• Weighted residual factors for significantly intense reflections: 0.105
• Weighted residual factors for all reflections included in the refinement: 0.11
• Goodness-of-fit parameter for all reflections included in the refinement: 1.046
• Diffraction radiation wavelength: 1.5418 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes