Information card for entry 2211748

Structure parameters

• Chemical name: 4-Methyl-7-[2-(4-o-tolylpiperazin-1-yl)ethoxy]-2H-chromen-2-one
• Formula: C24 H28 N2 O3
• Calculated formula: C24 H28 N2 O3
• SMILES: N1(CCCOc2cc3oc(=O)cc(c3cc2)C)CCN(CC1)c1c(cccc1)C
• Title of publication: 4-Methyl-7-[3-(4-<i>o</i>-tolylpiperazin-1-yl)propoxy]-2<i>H</i>-chromen-2-one
• Authors of publication: Xiang Zhou; Xiao-Bing Wang; Ling-Yi Kong
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2007
• Journal volume: 63
• Journal issue: 1
• Pages of publication: o266 - o267
• a: 7.099 ± 0.003 Å
• b: 9.659 ± 0.004 Å
• c: 16.195 ± 0.007 Å
• α: 76.822 ± 0.005°
• β: 77.42 ± 0.006°
• γ: 83.658 ± 0.005°
• Cell volume: 1053.1 ± 0.8 ų
• Cell temperature: 298 ± 2 K
• Ambient diffraction temperature: 298 ± 2 K
• Number of distinct elements: 4
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.1024
• Residual factor for significantly intense reflections: 0.0482
• Weighted residual factors for significantly intense reflections: 0.1028
• Weighted residual factors for all reflections included in the refinement: 0.1308
• Goodness-of-fit parameter for all reflections included in the refinement: 1.008
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes