Information card for entry 2216182

Structure parameters

• Chemical name: 1-(4-Acetylphenyl)-2,5-dimethyl-1H-pyrrole
• Formula: C14 H15 N O
• Calculated formula: C14 H15 N O
• SMILES: O=C(c1ccc(n2c(ccc2C)C)cc1)C
• Title of publication: 1-(4-Acetylphenyl)-2,5-dimethyl-1<i>H</i>-pyrrole
• Authors of publication: Santos, Ana C.; Marques, Ana T.; Ramos Silva, Manuela; Matos Beja, Ana; Sobral, Abilio J.F.N.
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2007
• Journal volume: 63
• Journal issue: 11
• Pages of publication: o4233 - o4233
• a: 10.9476 ± 0.0013 Å
• b: 7.4005 ± 0.0006 Å
• c: 14.8518 ± 0.0014 Å
• α: 90°
• β: 100.043 ± 0.006°
• γ: 90°
• Cell volume: 1184.8 ± 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: 0.1121
• Residual factor for significantly intense reflections: 0.0463
• Weighted residual factors for significantly intense reflections: 0.1061
• Weighted residual factors for all reflections included in the refinement: 0.1312
• Goodness-of-fit parameter for all reflections included in the refinement: 1.001
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes