Information card for entry 2013081

Structure parameters

• Chemical name: Ethyl 3,5-dimethyl-4-phenyl-1H-pyrrole-2-carboxylate
• Formula: C15 H17 N O2
• Calculated formula: C15 H17 N O2
• SMILES: O=C(OCC)c1[nH]c(c(c1C)c1ccccc1)C
• Title of publication: Ethyl 3,5-dimethyl-4-phenyl-1<i>H</i>-pyrrole-2-carboxylate
• Authors of publication: Paixão, José António; Ramos Silva, Manuela; Matos Beja, Ana; Sobral, Abílio 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: 12
• Pages of publication: o721 - o723
• a: 11.316 ± 0.0013 Å
• b: 6.744 ± 0.002 Å
• c: 18.4091 ± 0.0015 Å
• α: 90°
• β: 102.887 ± 0.008°
• γ: 90°
• Cell volume: 1369.5 ± 0.5 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: 0.062
• Residual factor for significantly intense reflections: 0.054
• Weighted residual factors for significantly intense reflections: 0.158
• Weighted residual factors for all reflections included in the refinement: 0.169
• Goodness-of-fit parameter for all reflections included in the refinement: 1.074
• Diffraction radiation wavelength: 1.5418 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes