Information card for entry 4033689

Structure parameters

• Common name: butylthio phenylthyoazolo indole
• Chemical name: 3-(butylthio)-2-phenylthyoazolo[3,2-a]indole
• Formula: C20 H19 N S2
• Calculated formula: C20 H19 N S2
• SMILES: s1c2n(c(SCCCC)c1c1ccccc1)c1ccccc1c2
• Title of publication: Synthesis of 3-(Organochalcogen) Chalcogenazolo Indoles via Cascade Cyclization of N-Alkynylindoles.
• Authors of publication: Prochnow, Thaís; Maroneze, Adriano; Back, Davi Fernando; Zeni, Gilson
• Journal of publication: The Journal of organic chemistry
• Year of publication: 2019
• Journal volume: 84
• Journal issue: 5
• Pages of publication: 2891 - 2900
• a: 18.0117 ± 0.0009 Å
• b: 5.5154 ± 0.0003 Å
• c: 18.9813 ± 0.0008 Å
• α: 90°
• β: 117.213 ± 0.002°
• γ: 90°
• Cell volume: 1676.92 ± 0.15 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0695
• Residual factor for significantly intense reflections: 0.0499
• Weighted residual factors for significantly intense reflections: 0.1233
• Weighted residual factors for all reflections included in the refinement: 0.139
• Goodness-of-fit parameter for all reflections included in the refinement: 1.097
• Diffraction radiation wavelength: 0.56086 Å
• Diffraction radiation type: AgKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No