Information card for entry 7218084

Structure parameters

• Formula: C18 H13 Br N2 O2 S
• Calculated formula: C18 H13 Br N2 O2 S
• SMILES: Brc1nc2n(S(=O)(=O)c3ccc(cc3)C)c3c(c2cc1)cccc3
• Title of publication: Synthesis of α, β and γ-Carbolines via Pd-mediated Csp2-H/N-H activation
• Authors of publication: Ray, Jayanta K.; Dhara, Shubhendu; Singha, Raju; Mandal, Haridas; Ahmed, Atiur; Ghosh, Munmun; Nuree, Yasin
• Journal of publication: RSC Adv.
• Year of publication: 2014
• a: 13.675 ± 0.004 Å
• b: 8.025 ± 0.002 Å
• c: 15.703 ± 0.004 Å
• α: 90°
• β: 100.008 ± 0.008°
• γ: 90°
• Cell volume: 1697.1 ± 0.8 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 6
• 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: 0.0973
• Residual factor for significantly intense reflections: 0.0504
• Weighted residual factors for significantly intense reflections: 0.1138
• Weighted residual factors for all reflections included in the refinement: 0.1352
• Goodness-of-fit parameter for all reflections included in the refinement: 1.061
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No