Information card for entry 2227346

Structure parameters

• Chemical name: 2-(4-Chlorophenyl)-6-methoxychroman-4-one
• Formula: C16 H13 Cl O3
• Calculated formula: C16 H13 Cl O3
• SMILES: Clc1ccc(cc1)C1CC(=O)c2cc(ccc2O1)OC
• Title of publication: 2-(4-Chlorophenyl)-6-methoxychroman-4-one
• Authors of publication: Jasinski, Jerry P.; Pek, Albert E.; Narayana, B.; Yathirajan, H. S.; Nayak, Prakash S.
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2010
• Journal volume: 66
• Journal issue: 10
• Pages of publication: o2546 - o2547
• a: 5.0188 ± 0.0003 Å
• b: 12.0138 ± 0.0007 Å
• c: 12.3708 ± 0.0007 Å
• α: 108.035 ± 0.005°
• β: 98.379 ± 0.004°
• γ: 91.82 ± 0.005°
• Cell volume: 699.33 ± 0.07 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 4
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0557
• Residual factor for significantly intense reflections: 0.0489
• Weighted residual factors for significantly intense reflections: 0.1434
• Weighted residual factors for all reflections included in the refinement: 0.1556
• Goodness-of-fit parameter for all reflections included in the refinement: 1.622
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes