Information card for entry 2012942

Structure parameters

• Chemical name: Ethyl 4-dodecyl-3,5-dimethyl-1H-pyrrole-2-carboxylate
• Formula: C21 H37 N O2
• Calculated formula: C21 H37 N O2
• SMILES: O(C(=O)c1[nH]c(c(c1C)CCCCCCCCCCCC)C)CC
• Title of publication: Ethyl 4-dodecyl-3,5-dimethyl-1<i>H</i>-pyrrole-2-carboxylate: intermolecular interactions in an amphiphilic pyrrole
• Authors of publication: Ramos Silva, Manuela; Matos Beja, Ana; Paixao, 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: 9
• Pages of publication: o572 - o574
• a: 5.4778 ± 0.0006 Å
• b: 9.8774 ± 0.001 Å
• c: 20.409 ± 0.0016 Å
• α: 98.79 ± 0.07°
• β: 94.06 ± 0.08°
• γ: 99.93 ± 0.09°
• Cell volume: 1069.6 ± 0.5 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 4
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0695
• Residual factor for significantly intense reflections: 0.0474
• Weighted residual factors for significantly intense reflections: 0.143
• Weighted residual factors for all reflections included in the refinement: 0.1563
• Goodness-of-fit parameter for all reflections included in the refinement: 1.137
• Diffraction radiation wavelength: 1.5418 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes