Information card for entry 2012902

Structure parameters

• Chemical name: N,N'-bis[2-hydroxy-1,1-bis(hydroxymethyl)ethyl]malonamide
• Formula: C11 H22 N2 O8
• Calculated formula: C11 H22 N2 O8
• SMILES: OCC(NC(=O)CC(=O)NC(CO)(CO)CO)(CO)CO
• Title of publication: Hydrogen bonding in 2-(hydroxymethyl)-1,3-propanediol and <i>N</i>,<i>N</i>'-bis[2-hydroxy-1,1-bis(hydroxymethyl)ethyl]malonamide
• Authors of publication: Fernandes, Christiane; Wardell, James L.; Skakle, Janet M. S.
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 2002
• Journal volume: 58
• Journal issue: 8
• Pages of publication: o499 - o502
• a: 11.6928 ± 0.0011 Å
• b: 5.661 ± 0.0005 Å
• c: 21.0034 ± 0.0019 Å
• α: 90°
• β: 92.7 ± 0.002°
• γ: 90°
• Cell volume: 1388.7 ± 0.2 ų
• Cell temperature: 292 ± 2 K
• Ambient diffraction temperature: 292 ± 2 K
• Number of distinct elements: 4
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.0633
• Residual factor for significantly intense reflections: 0.0481
• Weighted residual factors for significantly intense reflections: 0.1482
• Weighted residual factors for all reflections included in the refinement: 0.1874
• Goodness-of-fit parameter for all reflections included in the refinement: 1.055
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes