Information card for entry 1543124

Structure parameters

• Formula: C29 H21 Br N2 O3 S
• Calculated formula: C29 H21 Br N2 O3 S
• SMILES: Brc1ccc(c2n(S(=O)(=O)c3ccc(cc3)C)c3c(c2NC(=O)Cc2ccccc2)cccc3)cc1
• Title of publication: Rhodium(III)-Catalyzed Cascade Cyclization/Electrophilic Amidation for the Synthesis of 3-Amidoindoles and 3-Amidofurans.
• Authors of publication: Hu, Zhiyong; Tong, Xiaofeng; Liu, Guixia
• Journal of publication: Organic letters
• Year of publication: 2016
• Journal volume: 18
• Journal issue: 9
• Pages of publication: 2058 - 2061
• a: 9.8056 ± 0.0009 Å
• b: 10.1342 ± 0.0009 Å
• c: 13.2604 ± 0.0013 Å
• α: 106.4 ± 0.002°
• β: 94.409 ± 0.002°
• γ: 93.758 ± 0.002°
• Cell volume: 1255.1 ± 0.2 ų
• Cell temperature: 130 K
• Ambient diffraction temperature: 130 K
• Number of distinct elements: 6
• Space group number: 1
• Hermann-Mauguin space group symbol: P 1
• Hall space group symbol: P 1
• Residual factor for all reflections: 0.0931
• Residual factor for significantly intense reflections: 0.0517
• Weighted residual factors for significantly intense reflections: 0.1041
• Weighted residual factors for all reflections included in the refinement: 0.1182
• Goodness-of-fit parameter for all reflections included in the refinement: 0.946
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No