Information card for entry 2220822

Structure parameters

• Chemical name: Methyl 4-(3-chloropropoxy)-3-methoxybenzoate
• Formula: C12 H15 Cl O4
• Calculated formula: C12 H15 Cl O4
• SMILES: ClCCCOc1ccc(cc1OC)C(=O)OC
• Title of publication: Methyl 4-(3-chloropropoxy)-3-methoxybenzoate
• Authors of publication: Zhang, Min; Lu, Ran-Zhe; Han, Lu-Na; Wang, Bin; Wang, Hai-Bo
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2009
• Journal volume: 65
• Journal issue: 2
• Pages of publication: o231
• a: 8.498 ± 0.0017 Å
• b: 17.349 ± 0.004 Å
• c: 8.844 ± 0.0018 Å
• α: 90°
• β: 106.46 ± 0.03°
• γ: 90°
• Cell volume: 1250.5 ± 0.5 ų
• Cell temperature: 294 ± 2 K
• Ambient diffraction temperature: 294 ± 2 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.1007
• Residual factor for significantly intense reflections: 0.0675
• Weighted residual factors for significantly intense reflections: 0.1476
• Weighted residual factors for all reflections included in the refinement: 0.1756
• Goodness-of-fit parameter for all reflections included in the refinement: 1.009
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes