Information card for entry 7153561

Structure parameters

• Formula: C20 H23 N3 O2
• Calculated formula: C20 H23 N3 O2
• SMILES: [nH]1c([C@](c2[nH]ccc2)(C)C(=O)C)ccc1[C@](c1[nH]ccc1)(C(=O)C)C
• 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: 8.4855 ± 0.0012 Å
• b: 10.2487 ± 0.0012 Å
• c: 11.0122 ± 0.0013 Å
• α: 87.534 ± 0.01°
• β: 76.273 ± 0.011°
• γ: 85.501 ± 0.011°
• Cell volume: 927.2 ± 0.2 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 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: 0.3197
• Residual factor for significantly intense reflections: 0.0899
• Weighted residual factors for significantly intense reflections: 0.1314
• Weighted residual factors for all reflections included in the refinement: 0.2119
• Goodness-of-fit parameter for all reflections included in the refinement: 0.941
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No