Information card for entry 7158275

Structure parameters

• Common name: Peyonine
• Chemical name: 1-(3,4,5-trimethoxyphenethyl)-1H-pyrrole-2-carboxylic acid
• Formula: C16 H19 N O5
• Calculated formula: C16 H19 N O5
• SMILES: COc1cc(cc(OC)c1OC)CCn1c(ccc1)C(=O)O
• Title of publication: Copper-catalyzed domino synthesis of ynamines.
• Authors of publication: Rao, Maddali L. N.; Islam, Sk Shamim; Dasgupta, Priyabrata
• Journal of publication: Organic & biomolecular chemistry
• Year of publication: 2021
• Journal volume: 19
• Journal issue: 36
• Pages of publication: 7855 - 7860
• a: 7.2273 ± 0.0005 Å
• b: 10.1947 ± 0.0006 Å
• c: 10.5388 ± 0.0007 Å
• α: 90.94 ± 0.002°
• β: 96.739 ± 0.002°
• γ: 101.524 ± 0.002°
• Cell volume: 754.96 ± 0.09 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: 0.0698
• Residual factor for significantly intense reflections: 0.0446
• Weighted residual factors for significantly intense reflections: 0.0973
• Weighted residual factors for all reflections included in the refinement: 0.1069
• Goodness-of-fit parameter for all reflections included in the refinement: 1.032
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No