Information card for entry 2211398

Structure parameters

• Chemical name: Diethyl{2-[5-hydroxy-3-(4-hydroxyphenyl)-4-oxo-4H-chromen-7- yloxy]ethyl}ammonium chloride
• Formula: C21 H24 Cl N O5
• Calculated formula: C21 H24 Cl N O5
• SMILES: c1(ccc(cc1)c1coc2cc(cc(c2c1=O)O)OCC[NH+](CC)CC)O.[Cl-]
• Title of publication: Diethyl{2-[5-hydroxy-3-(4-hydroxyphenyl)-4-oxo-4<i>H</i>-chromen-7-yloxy]ethyl}ammonium chloride
• Authors of publication: Zhang, Li-Na; Shi, Lei; Xiao, Zhu-Ping
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2006
• Journal volume: 62
• Journal issue: 12
• Pages of publication: o5811 - o5813
• a: 7.442 ± 0.0015 Å
• b: 15.092 ± 0.003 Å
• c: 18.353 ± 0.004 Å
• α: 89.48 ± 0.03°
• β: 82.2 ± 0.03°
• γ: 88.21 ± 0.03°
• Cell volume: 2041.2 ± 0.7 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: 0.1285
• Residual factor for significantly intense reflections: 0.075
• Weighted residual factors for significantly intense reflections: 0.1852
• Weighted residual factors for all reflections included in the refinement: 0.2253
• Goodness-of-fit parameter for all reflections included in the refinement: 1.023
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes