Information card for entry 2228000

Structure parameters

• Chemical name: (<i>E</i>)-2-(3-Chlorobenzylidene)-5,6-dimethoxy-2,3-dihydro-1<i>H</i>-inden-1-one
• Formula: C18 H15 Cl O3
• Calculated formula: C18 H15 Cl O3
• SMILES: Clc1cc(ccc1)/C=C\1C(=O)c2cc(OC)c(OC)cc2C1
• Title of publication: (<i>E</i>)-2-(3-Chlorobenzylidene)-5,6-dimethoxy-2,3-dihydro-1<i>H</i>-inden-1-one
• Authors of publication: Ali, Mohamed Ashraf; Ismail, Rusli; Tan, Soo Choon; Yeap, Chin Sing; Fun, Hoong-Kun
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2010
• Journal volume: 66
• Journal issue: 11
• Pages of publication: o2864
• a: 20.5004 ± 0.0016 Å
• b: 20.5004 ± 0.0016 Å
• c: 7.0241 ± 0.0007 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2952 ± 0.4 ų
• Cell temperature: 100 ± 0.1 K
• Ambient diffraction temperature: 100 K
• Number of distinct elements: 4
• Space group number: 114
• Hermann-Mauguin space group symbol: P -4 21 c
• Hall space group symbol: P -4 2n
• Residual factor for all reflections: 0.0344
• Residual factor for significantly intense reflections: 0.031
• Weighted residual factors for significantly intense reflections: 0.0812
• Weighted residual factors for all reflections included in the refinement: 0.084
• Goodness-of-fit parameter for all reflections included in the refinement: 1.06
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes