Information card for entry 1503713

Structure parameters

• Formula: C24 H19 Br N2 O2
• Calculated formula: C24 H19 Br N2 O2
• SMILES: Brc1cc(C(=O)c2c([nH]c(c2c2ccncc2)Cc2ccccc2)C)c(O)cc1
• Title of publication: Regioselective synthesis of tetrasubstituted pyrroles by 1,3-dipolar cycloaddition and spontaneous decarboxylation.
• Authors of publication: Kim, Yongju; Kim, Jonghoon; Park, Seung Bum
• Journal of publication: Organic letters
• Year of publication: 2009
• Journal volume: 11
• Journal issue: 1
• Pages of publication: 17 - 20
• a: 19.979 ± 0.005 Å
• b: 9.253 ± 0.002 Å
• c: 24.348 ± 0.008 Å
• α: 90°
• β: 111.914 ± 0.005°
• γ: 90°
• Cell volume: 4176 ± 2 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 5
• Space group number: 9
• Hermann-Mauguin space group symbol: I 1 a 1
• Hall space group symbol: I -2ya
• Residual factor for all reflections: 0.1664
• Residual factor for significantly intense reflections: 0.0643
• Weighted residual factors for significantly intense reflections: 0.1482
• Weighted residual factors for all reflections included in the refinement: 0.1643
• Goodness-of-fit parameter for all reflections included in the refinement: 0.669
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No