Information card for entry 4029066

Structure parameters

• Chemical name: (1H-Benzo[d][1,2,3]triazol-1-yl)(4-(2-fluorophenyl)piperazin-1-yl)methanethione
• Formula: C17 H16 F N5 S
• Calculated formula: C17 H16 F N5 S
• SMILES: S=C(N1CCN(CC1)c1c(F)cccc1)n1nnc2c1cccc2
• Title of publication: Synthesis of 2-N/S/C-substituted benzothiazoles via intramolecular cyclative cleavage of benzotriazole ring.
• Authors of publication: Kumar, Dhananjay; Mishra, Bhuwan B.; Tiwari, Vinod K.
• Journal of publication: The Journal of organic chemistry
• Year of publication: 2014
• Journal volume: 79
• Journal issue: 1
• Pages of publication: 251 - 266
• a: 4.345 ± 0.005 Å
• b: 12.641 ± 0.005 Å
• c: 29.745 ± 0.005 Å
• α: 90 ± 0.005°
• β: 90 ± 0.005°
• γ: 90 ± 0.005°
• Cell volume: 1634 ± 2 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 5
• 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: 0.0691
• Residual factor for significantly intense reflections: 0.0467
• Weighted residual factors for significantly intense reflections: 0.1027
• Weighted residual factors for all reflections included in the refinement: 0.1205
• Goodness-of-fit parameter for all reflections included in the refinement: 0.851
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No