Information card for entry 1545718

Structure parameters

• Formula: C15 H17 N O4
• Calculated formula: C14.5 H17 N1.5 O4
• SMILES: O(c1cc(c2[nH]ccc2C(=O)OCC)cc(OC)c1)C
• Title of publication: One-Pot Synthesis of 3-Substituted 2-Arylpyrrole in Aqueous Media via Addition-Annulation of Arylboronic Acid and Substituted Aliphatic Nitriles.
• Authors of publication: Yousuf, Md; Adhikari, Susanta
• Journal of publication: Organic letters
• Year of publication: 2017
• Journal volume: 19
• Journal issue: 9
• Pages of publication: 2214 - 2217
• a: 12.199 ± 0.0011 Å
• b: 16.5906 ± 0.0015 Å
• c: 14.486 ± 0.0014 Å
• α: 90°
• β: 90.586 ± 0.005°
• γ: 90°
• Cell volume: 2931.6 ± 0.5 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293.15 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.204
• Residual factor for significantly intense reflections: 0.136
• Weighted residual factors for significantly intense reflections: 0.3219
• Weighted residual factors for all reflections included in the refinement: 0.395
• Goodness-of-fit parameter for all reflections included in the refinement: 1.353
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No