Information card for entry 2240244

Structure parameters

• Chemical name: 3-[({2-[Bis(2-hydroxybenzyl)amino]ethyl}(2-hydroxybenzyl)amino)methyl]-2-hydroxy-5-methylbenzaldehyde
• Formula: C32 H34 N2 O5
• Calculated formula: C32 H34 N2 O5
• SMILES: N(CCN(Cc1c(cccc1)O)Cc1c(c(cc(c1)C)C=O)O)(Cc1c(cccc1)O)Cc1c(cccc1)O
• Title of publication: Crystal structure of 3-[({2-[bis(2-hydroxybenzyl)amino]ethyl}(2-hydroxybenzyl)amino)methyl]-2-hydroxy-5-methylbenzaldehyde
• Authors of publication: Fonseca, Alexandra S.; Bortoluzzi, Adailton J.
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2014
• Journal volume: 70
• Journal issue: 12
• Pages of publication: 562 - 565
• a: 10.1635 ± 0.0005 Å
• b: 11.044 ± 0.0006 Å
• c: 13.5439 ± 0.0007 Å
• α: 113.549 ± 0.002°
• β: 98.381 ± 0.002°
• γ: 99.451 ± 0.003°
• Cell volume: 1336.64 ± 0.12 ų
• Cell temperature: 190 ± 2 K
• Ambient diffraction temperature: 190 ± 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: 0.0985
• Residual factor for significantly intense reflections: 0.0573
• Weighted residual factors for significantly intense reflections: 0.1439
• Weighted residual factors for all reflections included in the refinement: 0.1655
• Goodness-of-fit parameter for all reflections included in the refinement: 1.017
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes