Information card for entry 2230146

Structure parameters

• Chemical name: Methyl 4-(3-chloropropoxy)benzoate
• Formula: C11 H13 Cl O3
• Calculated formula: C11 H13 Cl O3
• SMILES: ClCCCOc1ccc(cc1)C(=O)OC
• Title of publication: Methyl 4-(3-chloropropoxy)benzoate
• Authors of publication: Shi, Ya-Bin; Liu, Ke-Ke; Xia, Song; He, Fei-Fei; Wang, Hai-Bo
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2011
• Journal volume: 67
• Journal issue: 5
• Pages of publication: o1052
• a: 6.24 ± 0.0012 Å
• b: 10.611 ± 0.002 Å
• c: 17.189 ± 0.003 Å
• α: 90°
• β: 100.35 ± 0.03°
• γ: 90°
• Cell volume: 1119.6 ± 0.4 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 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: 0.0688
• Residual factor for significantly intense reflections: 0.0442
• Weighted residual factors for significantly intense reflections: 0.1156
• Weighted residual factors for all reflections included in the refinement: 0.1321
• Goodness-of-fit parameter for all reflections included in the refinement: 1.001
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes