Information card for entry 2004344

Structure parameters

• Chemical name: 1:1 mixture of N,N'-bis(trans-2-phenyl-5-hydroxymethyl-1,3-dioxan-5- yl)ethanediamide and N,N'-bis(cis-2-phenyl-5-hydroxymethyl-1,3-dioxan-5- yl)ethanediamide
• Formula: C24 H28 N2 O8
• Calculated formula: C24 H28 N2 O8
• SMILES: OCC1(COC(OC1)c1ccccc1)NC(=O)C(=O)NC1(CO)COC(OC1)c1ccccc1
• Title of publication: Co-Crystallization of Stereoisomers of <i>N</i>,<i>N</i>'-Bis(2-phenyl-5-hydroxymethyl-1,3-dioxan-5-yl)ethanediamide
• Authors of publication: Ross, J.-N.; Wardell, J. L.; Low, J. N.; Ferguson, G.
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 1996
• Journal volume: 52
• Journal issue: 1
• Pages of publication: 228 - 231
• a: 10.3023 ± 0.0009 Å
• b: 6.6712 ± 0.0007 Å
• c: 33.0305 ± 0.0004 Å
• α: 90°
• β: 95.489 ± 0.008°
• γ: 90°
• Cell volume: 2259.7 ± 0.3 ų
• Cell temperature: 294 ± 1 K
• Ambient diffraction temperature: 294 ± 1 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: 0.1013
• Residual factor for significantly intense reflections: 0.0423
• Weighted residual factors for all reflections: 0.1075
• Weighted residual factors for significantly intense reflections: 0.0941
• Goodness-of-fit parameter for all reflections: 0.933
• Goodness-of-fit parameter for significantly intense reflections: 1.126
• Diffraction radiation wavelength: 0.7107 Å
• Diffraction radiation type: MolybdenumKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No