Information card for entry 7244197

Structure parameters

• Common name: SS1-280R
• Chemical name: N-allyl-5-bromo-N-phenyl-2-(p-tolylamino)benzamide
• Formula: C23 H21 Br N2 O
• Calculated formula: C23 H21 Br N2 O
• SMILES: c1ccccc1N(C(=O)c1cc(ccc1Nc1ccc(cc1)C)Br)CC=C
• Title of publication: DMSO–allyl bromide: a mild and efficient reagent for atom economic one-pot N-allylation and bromination of 2°-aryl amines, 2-aryl aminoamides, indoles and 7-aza indoles
• Authors of publication: Smile, Suresh Snoxma; Novanna, Motakatla; Kannadasan, Sathananthan; Shanmugam, Ponnusamy
• Journal of publication: RSC Advances
• Year of publication: 2022
• Journal volume: 12
• Journal issue: 3
• Pages of publication: 1834 - 1839
• a: 10.519 ± 0.003 Å
• b: 9.117 ± 0.002 Å
• c: 20.975 ± 0.006 Å
• α: 90°
• β: 90.312 ± 0.007°
• γ: 90°
• Cell volume: 2011.5 ± 0.9 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 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: 0.1305
• Residual factor for significantly intense reflections: 0.0526
• Weighted residual factors for significantly intense reflections: 0.089
• Weighted residual factors for all reflections included in the refinement: 0.111
• Goodness-of-fit parameter for all reflections included in the refinement: 1.006
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No