Information card for entry 2243604

Structure parameters

• Chemical name: {1-[(3,5-Bis{[(4,6-dimethylpyridin-2-yl)amino]methyl}-2,4,6-triethylbenzyl)amino]cyclopentyl}methanol monohydrate
• Formula: C35 H53 N5 O2
• Calculated formula: C35 H53 N5 O2
• SMILES: OCC1(NCc2c(c(c(c(c2CC)CNc2nc(cc(c2)C)C)CC)CNc2nc(cc(c2)C)C)CC)CCCC1.O
• Title of publication: Crystal structures of monohydrate and methanol solvate compounds of {1-[(3,5-bis{[(4,6-dimethylpyridin-2-yl)amino]methyl}-2,4,6-triethylbenzyl)amino]cyclopentyl}methanol
• Authors of publication: Stapf, Manuel; Seichter, Wilhelm; Mazik, Monika
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2020
• Journal volume: 76
• Journal issue: 10
• Pages of publication: 1679 - 1683
• a: 13.2239 ± 0.0007 Å
• b: 15.3576 ± 0.0008 Å
• c: 17.1061 ± 0.0008 Å
• α: 90°
• β: 107.029 ± 0.0017°
• γ: 90°
• Cell volume: 3321.7 ± 0.3 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 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: 0.0614
• Residual factor for significantly intense reflections: 0.0431
• Weighted residual factors for significantly intense reflections: 0.1045
• Weighted residual factors for all reflections included in the refinement: 0.1136
• Goodness-of-fit parameter for all reflections included in the refinement: 1.025
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes