Information card for entry 2018550

Structure parameters

• Chemical name: (3a<i>S</i>,8a<i>S</i>)-2,2-dimethyl-4,4,8,8-tetraphenyl-4,5,6,7,8,8a- hexahydro-3a<i>H</i>-1,3-dioxolo[4,5-<i>e</i>][1,3]diazepin-6-one 0.39-hydrate
• Formula: C32 H30.8 N2 O3.4
• Calculated formula: C32 H30.784 N2 O3.392
• SMILES: [C@@H]12[C@H](C(c3ccccc3)(c3ccccc3)NC(=O)NC1(c1ccccc1)c1ccccc1)OC(C)(C)O2.O
• Title of publication: XRD and VCD: a marriage of love or convenience? Honeymoon around a cyclic urea derivative
• Authors of publication: Gherase, Dragos; Naubron, Jean-Valère; Roussel, Christian; Giorgi, Michel
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 2012
• Journal volume: 68
• Journal issue: 7
• Pages of publication: o247 - o252
• a: 14.2212 ± 0.0002 Å
• b: 15.9917 ± 0.0002 Å
• c: 11.392 ± 0.0002 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2590.78 ± 0.07 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 4
• Space group number: 18
• Hermann-Mauguin space group symbol: P 21 21 2
• Hall space group symbol: P 2 2ab
• Residual factor for all reflections: 0.0609
• Residual factor for significantly intense reflections: 0.0486
• Weighted residual factors for significantly intense reflections: 0.1336
• Weighted residual factors for all reflections included in the refinement: 0.1432
• Goodness-of-fit parameter for all reflections included in the refinement: 1.14
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes