Information card for entry 2212283

Structure parameters

• Chemical name: (2E)-1-(2,4-Dichlorophenyl)-3-(2-hydroxy-3-methoxyphenyl)prop-2-en-1-one
• Formula: C16 H12 Cl2 O3
• Calculated formula: C16 H12 Cl2 O3
• SMILES: Clc1c(C(=O)/C=C/c2c(c(ccc2)OC)O)ccc(Cl)c1
• Title of publication: (2<i>E</i>)-1-(2,4-Dichlorophenyl)-3-(2-hydroxy-3-methoxyphenyl)prop-2-en-1-one
• Authors of publication: Yathirajan, H. S.; Mayekar, A. N.; Narayana, B.; Sarojini; Bolte, Michael
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2007
• Journal volume: 63
• Journal issue: 2
• Pages of publication: o428 - o429
• a: 7.1477 ± 0.0003 Å
• b: 16.9604 ± 0.0011 Å
• c: 24.2071 ± 0.0013 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2934.6 ± 0.3 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 4
• Space group number: 61
• Hermann-Mauguin space group symbol: P b c a
• Hall space group symbol: -P 2ac 2ab
• Residual factor for all reflections: 0.0353
• Residual factor for significantly intense reflections: 0.0293
• Weighted residual factors for significantly intense reflections: 0.0784
• Weighted residual factors for all reflections included in the refinement: 0.0807
• Goodness-of-fit parameter for all reflections included in the refinement: 1.064
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes