Information card for entry 2218154

Structure parameters

• Chemical name: (2E)-3-(4-Chlorophenyl)-1-(1<i>H</i>-pyrrol-2-yl)prop-2-en-1-one
• Formula: C13 H10 Cl N O
• Calculated formula: C13 H10 Cl N O
• SMILES: Clc1ccc(cc1)/C=C/C(=O)c1[nH]ccc1
• Title of publication: (2<i>E</i>)-3-(4-Chlorophenyl)-1-(1<i>H</i>-pyrrol-2-yl)prop-2-en-1-one
• Authors of publication: Bukhari, Mujahid Hussain; Siddiqui, Hamid Latif; Tahir, M. Nawaz; Chaudhary, Muhammad Ashraf; Iqbal, Amjid
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2008
• Journal volume: 64
• Journal issue: 5
• Pages of publication: o867 - o868
• a: 13.0401 ± 0.0007 Å
• b: 5.6326 ± 0.0003 Å
• c: 15.6857 ± 0.0008 Å
• α: 90°
• β: 94.979 ± 0.003°
• γ: 90°
• Cell volume: 1147.76 ± 0.1 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 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 significantly intense reflections: 0.0428
• Weighted residual factors for significantly intense reflections: 0.1077
• Weighted residual factors for all reflections included in the refinement: 0.1283
• Goodness-of-fit parameter for all reflections included in the refinement: 1.02
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes