Information card for entry 2236040

Structure parameters

• Chemical name: 4-{[Bis(2-hydroxyethyl)amino]methyl}-6-methoxy-2<i>H</i>-chromen-2-one
• Formula: C15 H19 N O5
• Calculated formula: C15 H19 N O5
• SMILES: COc1ccc2c(c(cc(=O)o2)CN(CCO)CCO)c1
• Title of publication: 4-{[Bis(2-hydroxyethyl)amino]methyl}-6-methoxy-2<i>H</i>-chromen-2-one
• Authors of publication: Naik, Reshma; Sankolli, Ravish; Anil Kumar, G. N.; Row, T. N. Guru; Kulkarni, Manohar V.
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2012
• Journal volume: 68
• Journal issue: 8
• Pages of publication: o2413 - o2414
• a: 9.3038 ± 0.0005 Å
• b: 7.929 ± 0.0005 Å
• c: 19.6216 ± 0.0012 Å
• α: 90°
• β: 92.944 ± 0.005°
• γ: 90°
• Cell volume: 1445.57 ± 0.15 ų
• Cell temperature: 123 ± 2 K
• Ambient diffraction temperature: 123 ± 2 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: 0.0708
• Residual factor for significantly intense reflections: 0.0526
• Weighted residual factors for all reflections included in the refinement: 0.1494
• Goodness-of-fit parameter for all reflections included in the refinement: 1.022
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes