Information card for entry 4029068

Structure parameters

• Chemical name: 2-(4-(2-Chlorophenyl)piperazin-1-yl)benzo[d]thiazole
• Formula: C17 H16 Cl N3 S
• Calculated formula: C17 H16 Cl N3 S
• SMILES: s1c(N2CCN(c3c(Cl)cccc3)CC2)nc2c1cccc2
• 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: 28.665 ± 0.005 Å
• b: 6.157 ± 0.005 Å
• c: 18.403 ± 0.005 Å
• α: 90 ± 0.005°
• β: 103.129 ± 0.005°
• γ: 90 ± 0.005°
• Cell volume: 3163 ± 3 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/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0896
• Residual factor for significantly intense reflections: 0.0546
• Weighted residual factors for significantly intense reflections: 0.115
• Weighted residual factors for all reflections included in the refinement: 0.1328
• Goodness-of-fit parameter for all reflections included in the refinement: 1.038
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No