Information card for entry 2221711

Structure parameters

• Chemical name: Methyl 2-amino-4-(3-chloropropoxy)-5-methoxybenzoate
• Formula: C12 H16 Cl N O4
• Calculated formula: C12 H16 Cl N O4
• SMILES: ClCCCOc1cc(N)c(cc1OC)C(=O)OC
• Title of publication: Methyl 2-amino-4-(3-chloropropoxy)-5-methoxybenzoate
• Authors of publication: Zhang, Min; Lu, Ran-zhe; Han, Lu-na; Wei, Wen-bin; Wang, Hai-bo
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2009
• Journal volume: 65
• Journal issue: 5
• Pages of publication: o942
• a: 8.108 ± 0.0016 Å
• b: 9.818 ± 0.002 Å
• c: 17.739 ± 0.003 Å
• α: 82.07 ± 0.02°
• β: 83.41 ± 0.02°
• γ: 89.37 ± 0.03°
• Cell volume: 1389.3 ± 0.5 ų
• Cell temperature: 294 ± 2 K
• Ambient diffraction temperature: 294 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.1143
• Residual factor for significantly intense reflections: 0.057
• Weighted residual factors for significantly intense reflections: 0.1342
• Weighted residual factors for all reflections included in the refinement: 0.1574
• Goodness-of-fit parameter for all reflections included in the refinement: 1.008
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes