Information card for entry 2241924

Structure parameters

• Chemical name: 7-Hydroxy-8-[(4-methylpiperazin-1-yl)methyl]-2<i>H</i>-chromen-2-one
• Formula: C15 H18 N2 O3
• Calculated formula: C15 H18 N2 O3
• SMILES: Oc1ccc2ccc(=O)oc2c1CN1CCN(CC1)C
• Title of publication: Crystal structure of 7-hydroxy-8-[(4-methylpiperazin-1-yl)methyl]-2<i>H</i>-chromen-2-one
• Authors of publication: Kubono, Koji; Kise, Ryuma; Kashiwagi, Yukiyasu; Tani, Keita; Yokoi, Kunihiko
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2016
• Journal volume: 72
• Journal issue: 12
• Pages of publication: 1751 - 1753
• a: 15.3519 ± 0.0006 Å
• b: 9.4005 ± 0.0004 Å
• c: 9.9702 ± 0.0004 Å
• α: 90°
• β: 106.954 ± 0.001°
• γ: 90°
• Cell volume: 1376.32 ± 0.1 ų
• Cell temperature: 296 K
• Ambient diffraction temperature: 296 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.1003
• Residual factor for significantly intense reflections: 0.0424
• Weighted residual factors for significantly intense reflections: 0.1154
• Weighted residual factors for all reflections included in the refinement: 0.1622
• Goodness-of-fit parameter for all reflections included in the refinement: 1.049
• Diffraction radiation wavelength: 0.71075 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes