Information card for entry 1508316

Structure parameters

• Chemical name: 1-(2-(4-methoxy)-4-phenyl-1H-pyrrol-3-yl)piridinium hydrocarbonate
• Formula: C23 H20 N2 O4
• Calculated formula: C23 H20 N2 O4
• SMILES: O(c1ccc(c2[nH]cc(c2[n+]2ccccc2)c2ccccc2)cc1)C.[O-]C(=O)O
• Title of publication: A novel strategy for the synthesis of 3-(N-heteryl)pyrrole derivatives.
• Authors of publication: Khlebnikov, Alexander F.; Golovkina, Maria V.; Novikov, Mikhail S.; Yufit, Dmitry S.
• Journal of publication: Organic letters
• Year of publication: 2012
• Journal volume: 14
• Journal issue: 14
• Pages of publication: 3768 - 3771
• a: 8.5504 ± 0.0007 Å
• b: 10.5045 ± 0.0008 Å
• c: 11.721 ± 0.0011 Å
• α: 66.32 ± 0.008°
• β: 75.505 ± 0.008°
• γ: 84.878 ± 0.007°
• Cell volume: 933.35 ± 0.15 ų
• Cell temperature: 120 K
• Ambient diffraction temperature: 120 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: 0.0922
• Residual factor for significantly intense reflections: 0.0571
• Weighted residual factors for significantly intense reflections: 0.0972
• Weighted residual factors for all reflections included in the refinement: 0.1156
• Goodness-of-fit parameter for all reflections included in the refinement: 1.004
• Diffraction radiation wavelength: 0.7107 Å
• Diffraction radiation type: MoKα
• Diffraction radiation X-ray symbol: Mo
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No