Information card for entry 2214540

Structure parameters

• Chemical name: 1,1,3-Trioxo-2,3-dihydro-1,2-benzisothiazol-2-ylmethyl 4-phenylpiperazine-1-carbodithioate
• Formula: C19 H19 N3 O3 S3
• Calculated formula: C19 H19 N3 O3 S3
• SMILES: S1(=O)(=O)N(C(=O)c2c1cccc2)CSC(=S)N1CCN(CC1)c1ccccc1
• Title of publication: 1,1,3-Trioxo-2,3-dihydro-1,2-benzisothiazol-2-ylmethyl 4-phenylpiperazine-1-carbodithioate
• Authors of publication: Mehmet Akkurt; Şerife Pınar Yalçın; Özlen Güzel; Aydın Salman; Orhan Büyükgüngör
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2007
• Journal volume: 63
• Journal issue: 8
• Pages of publication: o3383 - o3383
• a: 8.039 ± 0.0005 Å
• b: 11.7619 ± 0.0007 Å
• c: 11.8796 ± 0.0008 Å
• α: 109.029 ± 0.005°
• β: 103.791 ± 0.005°
• γ: 102.326 ± 0.005°
• Cell volume: 978.02 ± 0.12 ų
• Cell temperature: 296 K
• Ambient diffraction temperature: 296 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: 0.0331
• Residual factor for significantly intense reflections: 0.0291
• Weighted residual factors for significantly intense reflections: 0.074
• Weighted residual factors for all reflections included in the refinement: 0.0764
• Goodness-of-fit parameter for all reflections included in the refinement: 1.036
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes