Information card for entry 2013623

Structure parameters

• Common name: 2-phenylmalonmorpholide
• Chemical name: 1,3-dimorpholino-2-phenylpropane-1,3-dione
• Formula: C17 H22 N2 O4
• Calculated formula: C17 H22 N2 O4
• SMILES: C(=O)(C(C(=O)N1CCOCC1)c1ccccc1)N1CCOCC1
• Title of publication: 2-Phenylmalonpiperadide and 2-phenylmalonmorpholide
• Authors of publication: Lynch, Daniel E.; Spicer, Gillian E.; McClenaghan, Ian
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 2003
• Journal volume: 59
• Journal issue: 12
• Pages of publication: o715 - o718
• a: 8.39 ± 0.0001 Å
• b: 10.8464 ± 0.0002 Å
• c: 17.0838 ± 0.0004 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1554.65 ± 0.05 ų
• Cell temperature: 120 ± 2 K
• Ambient diffraction temperature: 120 ± 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: 0.0438
• Residual factor for significantly intense reflections: 0.0391
• Weighted residual factors for significantly intense reflections: 0.1012
• Weighted residual factors for all reflections included in the refinement: 0.1034
• Goodness-of-fit parameter for all reflections included in the refinement: 1.118
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No