Information card for entry 1548788

Structure parameters

• Chemical name: (<i>E</i>)-4-Bromo-5-methoxy-2-{[(2-methoxyphenyl)imino]methyl}phenol monohydrate
• Formula: C15 H16 Br N O4
• Calculated formula: C15 H16 Br N O4
• SMILES: Brc1c(OC)cc(O)c(c1)/C=N/c1ccccc1OC.O
• Title of publication: (<i>E</i>)-4-Bromo-5-methoxy-2-{[(2-methoxyphenyl)imino]methyl}phenol monohydrate
• Authors of publication: Atalay, Şehriman; Aygün, Seda Nur; Meral, Seher; Ağar, Erbil
• Journal of publication: IUCrData
• Year of publication: 2017
• Journal volume: 2
• Journal issue: 12
• Pages of publication: x171730
• a: 6.922 ± 0.003 Å
• b: 8.498 ± 0.003 Å
• c: 14.064 ± 0.005 Å
• α: 78.3 ± 0.03°
• β: 85.51 ± 0.03°
• γ: 69.1 ± 0.03°
• Cell volume: 756.8 ± 0.5 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 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: 0.0795
• Residual factor for significantly intense reflections: 0.0512
• Weighted residual factors for significantly intense reflections: 0.1185
• Weighted residual factors for all reflections included in the refinement: 0.1307
• Goodness-of-fit parameter for all reflections included in the refinement: 0.977
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: Yes