Information card for entry 2230130

Structure parameters

• Chemical name: 2-(<i>N</i>-Phenylmethanesulfonamido)ethyl 1<i>H</i>-pyrrole-2-carboxylate
• Formula: C14 H16 N2 O4 S
• Calculated formula: C14 H16 N2 O4 S
• SMILES: S(=O)(=O)(N(CCOC(=O)c1[nH]ccc1)c1ccccc1)C
• Title of publication: 2-(<i>N</i>-Phenylmethanesulfonamido)ethyl 1<i>H</i>-pyrrole-2-carboxylate
• Authors of publication: Khan, Salman Tariq; Yu, Peng; Nelofar, Aisha; Ahmed, Zaheer; Chantrapromma, Suchada
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2011
• Journal volume: 67
• Journal issue: 5
• Pages of publication: o1125 - o1126
• a: 12.186 ± 0.002 Å
• b: 5.6516 ± 0.0011 Å
• c: 22.16 ± 0.004 Å
• α: 90°
• β: 104.47 ± 0.03°
• γ: 90°
• Cell volume: 1477.8 ± 0.5 ų
• Cell temperature: 153 ± 2 K
• Ambient diffraction temperature: 153 ± 2 K
• Number of distinct elements: 5
• 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: 0.0787
• Residual factor for significantly intense reflections: 0.0594
• Weighted residual factors for significantly intense reflections: 0.1379
• Weighted residual factors for all reflections included in the refinement: 0.1518
• Goodness-of-fit parameter for all reflections included in the refinement: 1.057
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes