Information card for entry 2241597

Structure parameters

• Chemical name: Methyl 4-bromo-2-(methoxymethoxy)benzoate
• Formula: C10 H11 Br O4
• Calculated formula: C10 H11 Br O4
• SMILES: c1(cc(c(cc1)C(=O)OC)OCOC)Br
• Title of publication: Comparison of the crystal structures of methyl 4-bromo-2-(methoxymethoxy)benzoate and 4-bromo-3-(methoxymethoxy)benzoic acid
• Authors of publication: Suchetan, P. A.; Suneetha, V.; Naveen, S.; Lokanath, N. K.; Krishna Murthy, P.
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2016
• Journal volume: 72
• Journal issue: 4
• Pages of publication: 477 - 481
• a: 8.8487 ± 0.0013 Å
• b: 8.1514 ± 0.0011 Å
• c: 29.284 ± 0.004 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2112.2 ± 0.5 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 4
• Space group number: 61
• Hermann-Mauguin space group symbol: P b c a
• Hall space group symbol: -P 2ac 2ab
• Residual factor for all reflections: 0.0529
• Residual factor for significantly intense reflections: 0.0522
• Weighted residual factors for significantly intense reflections: 0.1382
• Weighted residual factors for all reflections included in the refinement: 0.1392
• Goodness-of-fit parameter for all reflections included in the refinement: 1.136
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No