Information card for entry 7153560

Structure parameters

• Formula: C8 H11 N O2
• Calculated formula: C8 H11 N O2
• SMILES: [nH]1c(C(O)(C(=O)C)C)ccc1
• Title of publication: 5,10-Diacylcalix[4]pyrroles: synthesis and anion binding studies.
• Authors of publication: Mahanta, Sanjeev P.; Panda, Pradeepta K.
• Journal of publication: Organic & biomolecular chemistry
• Year of publication: 2014
• Journal volume: 12
• Journal issue: 2
• Pages of publication: 278 - 285
• a: 8.37 ± 0.02 Å
• b: 10.24 ± 0.03 Å
• c: 10.52 ± 0.03 Å
• α: 95.85 ± 0.05°
• β: 110.15 ± 0.04°
• γ: 112.75 ± 0.04°
• Cell volume: 751 ± 4 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 4
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.2386
• Residual factor for significantly intense reflections: 0.1007
• Weighted residual factors for significantly intense reflections: 0.2831
• Weighted residual factors for all reflections included in the refinement: 0.3458
• Goodness-of-fit parameter for all reflections included in the refinement: 1.271
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No