Information card for entry 2218461

Structure parameters

• Chemical name: N-{3-[Bis(2-hydroxyethyl)aminomethyl]-5-nitrophenyl}benzamide
• Formula: C18 H21 N3 O5
• Calculated formula: C18 H21 N3 O5
• SMILES: O=C(Nc1cc(cc(N(=O)=O)c1)CN(CCO)CCO)c1ccccc1
• Title of publication: <i>N</i>-{3-[Bis(2-hydroxyethyl)aminomethyl]-5-nitrophenyl}benzamide
• Authors of publication: Mai, Anna; Khan, Gul S.; Clark, George R.; Barker, David
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2008
• Journal volume: 64
• Journal issue: 6
• Pages of publication: o978 - o979
• a: 22.7867 ± 0.0003 Å
• b: 11.0879 ± 0.0001 Å
• c: 13.5106 ± 0.0001 Å
• α: 90°
• β: 90.114 ± 0.001°
• γ: 90°
• Cell volume: 3413.54 ± 0.06 ų
• Cell temperature: 90 ± 2 K
• Ambient diffraction temperature: 90 ± 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: 0.0857
• Residual factor for significantly intense reflections: 0.0581
• Weighted residual factors for significantly intense reflections: 0.1201
• Weighted residual factors for all reflections included in the refinement: 0.1337
• Goodness-of-fit parameter for all reflections included in the refinement: 1.037
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes