Information card for entry 7127804

Structure parameters

• Formula: C28 H17 Br N2 O3
• Calculated formula: C28 H17 Br N2 O3
• SMILES: c1(ccc(cc1)c1c(c2ccco2)n(c2c3ccccc3C(=O)c12)NC(=O)c1ccccc1)Br
• Title of publication: Construction of indeno[1,2-b]pyrroles via chemoselective N-acylation/cyclization/Wittig reaction sequence.
• Authors of publication: Edukondalu, Athukuri; Vagh, Sandip Sambhaji; Lin, Ting-Han; Lin, Wenwei
• Journal of publication: Chemical communications (Cambridge, England)
• Year of publication: 2021
• Journal volume: 57
• Journal issue: 16
• Pages of publication: 2045 - 2048
• a: 9.9178 ± 0.0002 Å
• b: 25.087 ± 0.0005 Å
• c: 18.0566 ± 0.0004 Å
• α: 90°
• β: 99.668 ± 0.001°
• γ: 90°
• Cell volume: 4428.82 ± 0.16 ų
• Cell temperature: 200 ± 2 K
• Ambient diffraction temperature: 200 ± 2 K
• Number of distinct elements: 5
• 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: 0.0465
• Residual factor for significantly intense reflections: 0.0326
• Weighted residual factors for significantly intense reflections: 0.0822
• Weighted residual factors for all reflections included in the refinement: 0.09
• Goodness-of-fit parameter for all reflections included in the refinement: 0.994
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No