Information card for entry 7158094

Structure parameters

• Formula: C33 H28 Br N3 O2 S
• Calculated formula: C35 H28 Br N O2 S
• SMILES: Brc1c2N(S(=O)(=O)c3ccc(C)cc3)CC(=C(c2ccc1)c1ccccc1)C(c1ccccc1)c1ccccc1
• Title of publication: Iron-catalyzed carboarylation of alkynes <i>via</i> activation of π-activated alcohols: rapid synthesis of substituted benzofused six-membered heterocycles.
• Authors of publication: Chanda, Rupsa; Kar, Abhishek; Das, Aniruddha; Chakraborty, Baitan; Jana, Umasish
• Journal of publication: Organic & biomolecular chemistry
• Year of publication: 2021
• Journal volume: 19
• Journal issue: 23
• Pages of publication: 5155 - 5160
• a: 31.598 ± 0.003 Å
• b: 11.6057 ± 0.0009 Å
• c: 21.0251 ± 0.0017 Å
• α: 90°
• β: 129.356 ± 0.002°
• γ: 90°
• Cell volume: 5961.7 ± 0.9 ų
• Cell temperature: 273 ± 2 K
• Ambient diffraction temperature: 273 ± 2 K
• Number of distinct elements: 6
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.0817
• Residual factor for significantly intense reflections: 0.0467
• Weighted residual factors for significantly intense reflections: 0.1404
• Weighted residual factors for all reflections included in the refinement: 0.1649
• Goodness-of-fit parameter for all reflections included in the refinement: 1.056
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No