Information card for entry 1555132

Structure parameters

• Formula: C16 H10 Br N3 O2 S
• Calculated formula: C16 H10 Br N3 O2 S
• SMILES: c1(c2c(ccn1)c1ccccc1n2S(=O)(=O)c1cccnc1)Br
• Title of publication: Access to 2-substituted 1-pyridin-3-yl-β-carboline derivatives by intramolecular radical cyclization-ring opening-SNAr substitution
• Authors of publication: Recio, Javier; Pérez-Redondo, Adrián; Alvarez-Builla, Julio; Burgos, Carolina
• Journal of publication: Organic Chemistry Frontiers
• Year of publication: 2019
• Journal volume: 6
• Journal issue: 18
• Pages of publication: 3300
• a: 8.3252 ± 0.0006 Å
• b: 9.8395 ± 0.0012 Å
• c: 11.1869 ± 0.0013 Å
• α: 65.08 ± 0.009°
• β: 71.705 ± 0.009°
• γ: 67.231 ± 0.006°
• Cell volume: 753.73 ± 0.15 ų
• Cell temperature: 200 ± 2 K
• Ambient diffraction temperature: 200 ± 2 K
• Number of distinct elements: 6
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.047
• Residual factor for significantly intense reflections: 0.036
• Weighted residual factors for significantly intense reflections: 0.082
• Weighted residual factors for all reflections included in the refinement: 0.0882
• Goodness-of-fit parameter for all reflections included in the refinement: 1.087
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No