Information card for entry 2209768

Structure parameters

• Chemical name: 1-(5-Chloro-6-methoxynaphthalen-2-yl)propan-1-one
• Formula: C14 H13 Cl O2
• Calculated formula: C14 H13 Cl O2
• SMILES: Clc1c(ccc2cc(ccc12)C(=O)CC)OC
• Title of publication: 1-(5-Chloro-6-methoxynaphthalen-2-yl)propan-1-one
• Authors of publication: Jiao Ye; Ai-Xi Hu; Gao Cao
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2006
• Journal volume: 62
• Journal issue: 8
• Pages of publication: o3384 - o3385
• a: 12.9248 ± 0.0006 Å
• b: 7.1566 ± 0.0003 Å
• c: 13.2007 ± 0.0006 Å
• α: 90°
• β: 105.05 ± 0.001°
• γ: 90°
• Cell volume: 1179.15 ± 0.09 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0324
• Residual factor for significantly intense reflections: 0.0287
• Weighted residual factors for significantly intense reflections: 0.0782
• Weighted residual factors for all reflections included in the refinement: 0.0819
• Goodness-of-fit parameter for all reflections included in the refinement: 0.999
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes