Information card for entry 2233604

Structure parameters

• Chemical name: 5-Bromo-2-methoxy-4-{[(4-methoxyphenyl)imino]methyl}phenol monohydrate
• Formula: C15 H16 Br N O4
• Calculated formula: C15 H16 Br N O4
• SMILES: Brc1cc(c(cc1/C=N/c1ccc(cc1)OC)OC)O.O
• Title of publication: 5-Bromo-2-methoxy-4-{[(4-methoxyphenyl)imino]methyl}phenol monohydrate
• Authors of publication: Mao, Cheng-Gong; Wang, Shuang-Shuang; Su, Deng-Cheng; Qian, Shao-Song
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2012
• Journal volume: 68
• Journal issue: 2
• Pages of publication: o249
• a: 13.992 ± 0.004 Å
• b: 7.219 ± 0.002 Å
• c: 30.232 ± 0.009 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 3053.7 ± 1.5 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 5
• 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: 0.085
• Residual factor for significantly intense reflections: 0.0451
• Weighted residual factors for significantly intense reflections: 0.0948
• Weighted residual factors for all reflections included in the refinement: 0.1132
• Goodness-of-fit parameter for all reflections included in the refinement: 1.015
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes