Information card for entry 7126110

Structure parameters

• Formula: C26 H25 Br N2 O6 S2
• Calculated formula: C26 H25 Br N2 O6 S2
• SMILES: Cc1ccc(cc1)S(=O)(=O)N1c2ccccc2[C@]2(C[C@H](C(=O)OC)N([C@@H]12)S(=O)(=O)c1ccc(C)cc1)Br
• Title of publication: Electrochemical synthesis of 3a-bromofuranoindolines and 3a-bromopyrroloindolines mediated by MgBr₂.
• Authors of publication: Wu, Ju; Abou-Hamdan, Hussein; Guillot, Régis; Kouklovsky, Cyrille; Vincent, Guillaume
• Journal of publication: Chemical communications (Cambridge, England)
• Year of publication: 2020
• Journal volume: 56
• Journal issue: 11
• Pages of publication: 1713 - 1716
• a: 8.6142 ± 0.0009 Å
• b: 15.2562 ± 0.0015 Å
• c: 10.0113 ± 0.001 Å
• α: 90°
• β: 93.761 ± 0.004°
• γ: 90°
• Cell volume: 1312.9 ± 0.2 ų
• Cell temperature: 100 ± 1 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 6
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.0232
• Residual factor for significantly intense reflections: 0.0227
• Weighted residual factors for significantly intense reflections: 0.0559
• Weighted residual factors for all reflections included in the refinement: 0.0562
• Goodness-of-fit parameter for all reflections included in the refinement: 1.036
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No