Information card for entry 2225691

Structure parameters

• Chemical name: (<i>E</i>)-3-(2-Chloro-6-methyl-3-quinolyl)-1-(2,3-dihydro-1,4-benzodioxin-\ 6-yl)prop-2-en-1-one
• Formula: C21 H16 Cl N O3
• Calculated formula: C21 H16 Cl N O3
• SMILES: Clc1nc2ccc(cc2cc1/C=C/C(=O)c1cc2OCCOc2cc1)C
• Title of publication: (<i>E</i>)-3-(2-Chloro-6-methyl-3-quinolyl)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)prop-2-en-1-one
• Authors of publication: Rizvi, Syed Umar Farooq; Siddiqui, Hamid Latif; Hussain, Tanvir; Azam, Muhammad; Parvez, Masood
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2010
• Journal volume: 66
• Journal issue: 4
• Pages of publication: o744
• a: 6.37 ± 0.003 Å
• b: 38.735 ± 0.009 Å
• c: 7.409 ± 0.004 Å
• α: 90°
• β: 114.93 ± 0.02°
• γ: 90°
• Cell volume: 1657.8 ± 1.3 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 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: 0.056
• Residual factor for significantly intense reflections: 0.037
• Weighted residual factors for significantly intense reflections: 0.081
• Weighted residual factors for all reflections included in the refinement: 0.091
• Goodness-of-fit parameter for all reflections included in the refinement: 1.03
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes