Information card for entry 1543357

Structure parameters

• Formula: C18 H14 I N3 S
• Calculated formula: C18 H14 I N3 S
• SMILES: IC1c2n(nnc2CSC=1c1ccccc1)Cc1ccccc1
• Title of publication: A New Multicomponent Multicatalyst Reaction (MC)(2)R: Chemoselective Cycloaddition and Latent Catalyst Activation for the Synthesis of Fully Substituted 1,2,3-Triazoles.
• Authors of publication: Yamamoto, Kosuke; Bruun, Theodora; Kim, Jung Yun; Zhang, Lei; Lautens, Mark
• Journal of publication: Organic letters
• Year of publication: 2016
• Journal volume: 18
• Journal issue: 11
• Pages of publication: 2644 - 2647
• a: 8.0454 ± 0.0005 Å
• b: 9.1035 ± 0.0005 Å
• c: 11.6624 ± 0.0008 Å
• α: 91.647 ± 0.002°
• β: 96.901 ± 0.002°
• γ: 93.582 ± 0.002°
• Cell volume: 845.76 ± 0.09 ų
• Cell temperature: 147 ± 2 K
• Ambient diffraction temperature: 147 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0195
• Residual factor for significantly intense reflections: 0.0153
• Weighted residual factors for significantly intense reflections: 0.0324
• Weighted residual factors for all reflections included in the refinement: 0.0335
• Goodness-of-fit parameter for all reflections included in the refinement: 1.025
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No