Information card for entry 4038320

Structure parameters

• Common name: naphthalyl pyrrole
• Formula: C33 H27 Cl N O5
• Calculated formula: C33 H27 Cl N O5
• SMILES: Clc1ccc(c2c(c(n(c3ccc(cc3)C)c2c2c(O)c3c(cc2)cccc3)C(=O)OCC)C(=O)OCC)cc1
• Title of publication: Regiodivergent Synthesis of Penta-Substituted Pyrroles through a Cascade [3+2] Cyclisation of C-acylimines with Activated-Alkynes and Aromatic Nucleophiles.
• Authors of publication: Vannada, Jagadeshwar; Sulthan, Mahesh; Arun, Doma; Dada, Ravikrishna; Yaragorla, Srinivasarao
• Journal of publication: The Journal of organic chemistry
• Year of publication: 2020
• a: 12.078 ± 0.0019 Å
• b: 21.49 ± 0.003 Å
• c: 12.2066 ± 0.0018 Å
• α: 90°
• β: 117.223 ± 0.005°
• γ: 90°
• Cell volume: 2817.4 ± 0.7 ų
• Cell temperature: 297 ± 2 K
• Ambient diffraction temperature: 297 ± 2 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0679
• Residual factor for significantly intense reflections: 0.0589
• Weighted residual factors for significantly intense reflections: 0.1695
• Weighted residual factors for all reflections included in the refinement: 0.1766
• Goodness-of-fit parameter for all reflections included in the refinement: 1.051
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No