Information card for entry 4029069

Structure parameters

• Chemical name: 2-(4-(Pyridin-2-yl)piperazin-1-yl)benzo[d]thiazole
• Formula: C16 H16 N4 S
• Calculated formula: C16 H16 N4 S
• SMILES: s1c2c(nc1N1CCN(c3ncccc3)CC1)cccc2
• 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: 5.8893 ± 0.0003 Å
• b: 8.5161 ± 0.0005 Å
• c: 28.35 ± 0.002 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1421.86 ± 0.15 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 4
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.065
• Residual factor for significantly intense reflections: 0.0455
• Weighted residual factors for significantly intense reflections: 0.0811
• Weighted residual factors for all reflections included in the refinement: 0.0904
• Goodness-of-fit parameter for all reflections included in the refinement: 1.041
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No