Information card for entry 2242644

Structure parameters

• Chemical name: 3-(1<i>H</i>-Pyrrol-2-yl)-1-(thiophen-2-yl)propanone
• Formula: C11 H9 N O S
• Calculated formula: C11 H9 N O S
• SMILES: c1ccc(C(=O)/C=C/c2ccc[nH]2)s1
• Title of publication: Crystal structure and synthesis of 3-(1<i>H</i>-pyrrol-2-yl)-1-(thiophen-2-yl)propanone
• Authors of publication: Gibbons, Dáire; Emandi, Ganapathi; Senge, Mathias O.
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2018
• Journal volume: 74
• Journal issue: 10
• Pages of publication: 1463 - 1466
• a: 11.1559 ± 0.0003 Å
• b: 3.9258 ± 0.0001 Å
• c: 21.6293 ± 0.0006 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 947.27 ± 0.04 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 5
• Space group number: 33
• Hermann-Mauguin space group symbol: P n a 21
• Hall space group symbol: P 2c -2n
• Residual factor for all reflections: 0.0346
• Residual factor for significantly intense reflections: 0.0321
• Weighted residual factors for significantly intense reflections: 0.0802
• Weighted residual factors for all reflections included in the refinement: 0.0821
• Goodness-of-fit parameter for all reflections included in the refinement: 1.059
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes