Information card for entry 2015922

Structure parameters

• Chemical name: N,N'-bis(2-hydroxy-1-methylethyl)phthalamide
• Formula: C14 H20 N2 O4
• Calculated formula: C14 H20 N2 O4
• SMILES: OC[C@H](NC(=O)c1ccccc1C(=O)N[C@H](C)CO)C
• Title of publication: Constructor graph description of hydrogen bonding in a supramolecular assembly of <i>N</i>,<i>N</i>'-bis(2-hydroxy-1-methylethyl)phthalamide
• Authors of publication: Guzei, Ilia A.; Spencer, Lara C.; McGaff, Robert W.; Kieler, Heidi M.; Robinson, Jerome R.
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 2007
• Journal volume: 63
• Journal issue: 4
• Pages of publication: o255 - o258
• a: 9.1548 ± 0.0005 Å
• b: 9.3937 ± 0.0005 Å
• c: 16.7305 ± 0.001 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1438.78 ± 0.14 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 4
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.0399
• Residual factor for significantly intense reflections: 0.0317
• Weighted residual factors for significantly intense reflections: 0.0785
• Weighted residual factors for all reflections included in the refinement: 0.0832
• Goodness-of-fit parameter for all reflections included in the refinement: 1.127
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: Mo-Kα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes