Information card for entry 2014371

Structure parameters

• Chemical name: 7-{2-[4-(4-methoxyphenyl)piperazin-1-yl]ethoxy}-4-methyl-2H-chromen-2-one monohydrate
• Formula: C23 H28 N2 O5
• Calculated formula: C23 H28 N2 O5
• SMILES: N1(CCOc2ccc3c(cc(=O)oc3c2)C)CCN(CC1)c1ccc(OC)cc1.O
• Title of publication: Hydrogen bonding and π‒π stacking in 7-{2-[4-(4-methoxyphenyl)piperazin-1-yl]ethoxy}-4-methyl-2<i>H</i>-chromen-2-one monohydrate
• Authors of publication: Xiang Zhou; Xiao-Bing Wang; Ling-Yi Kong
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 2006
• Journal volume: 62
• Journal issue: 2
• Pages of publication: o58 - o61
• a: 10.776 ± 0.007 Å
• b: 7.483 ± 0.005 Å
• c: 26.381 ± 0.018 Å
• α: 90°
• β: 99.406 ± 0.01°
• γ: 90°
• Cell volume: 2099 ± 2 ų
• Cell temperature: 298 ± 2 K
• Ambient diffraction temperature: 298 ± 2 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0828
• Residual factor for significantly intense reflections: 0.0456
• Weighted residual factors for significantly intense reflections: 0.1016
• Weighted residual factors for all reflections included in the refinement: 0.1235
• Goodness-of-fit parameter for all reflections included in the refinement: 1.027
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No