Information card for entry 2108568

Structure parameters

• Chemical name: (E)-1-(1H-pyrrol-2-yl)-3-(thiophen-2-yl)prop-2-en-1-one
• Formula: C11 H9 N O S
• Calculated formula: C11 H9 N O S
• Title of publication: The solubility and stability of heterocyclic chalcones compared with <i>trans</i>-chalcone
• Authors of publication: Sweeting, Stephen G.; Hall, Charlie L.; Potticary, Jason; Pridmore, Natalie E.; Warren, Stephen D.; Cremeens, Matthew E.; D'Ambruoso, Gemma D.; Matsumoto, Masaomi; Hall, Simon R.
• Journal of publication: Acta Crystallographica Section B
• Year of publication: 2020
• Journal volume: 76
• Journal issue: 1
• a: 15.0288 ± 0.0005 Å
• b: 5.3086 ± 0.0002 Å
• c: 24.444 ± 0.0008 Å
• α: 90°
• β: 99.133 ± 0.002°
• γ: 90°
• Cell volume: 1925.47 ± 0.12 ų
• Cell temperature: 100 K
• Ambient diffraction temperature: 99.96 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: 0.0505
• Residual factor for significantly intense reflections: 0.0365
• Weighted residual factors for significantly intense reflections: 0.0856
• Weighted residual factors for all reflections included in the refinement: 0.0923
• Goodness-of-fit parameter for all reflections included in the refinement: 1.032
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: Yes