Information card for entry 2237720

Structure parameters

• Chemical name: (<i>Z</i>)-3-(2,4-Dichlorobenzyl)-1,5-benzothiazepin-4(5<i>H</i>)-one
• Formula: C16 H11 Cl2 N O S
• Calculated formula: C16 H11 Cl2 N O S
• SMILES: C1=C(C(=O)Nc2c(cccc2)S1)Cc1c(cc(cc1)Cl)Cl
• Title of publication: (<i>Z</i>)-3-(2,4-Dichlorobenzyl)-1,5-benzothiazepin-4(5<i>H</i>)-one
• Authors of publication: Murugavel, S.; Manikandan, N.; Selvakumar, R.; Bakthadoss, M.
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2013
• Journal volume: 69
• Journal issue: 4
• Pages of publication: o564
• a: 7.879 ± 0.005 Å
• b: 9.667 ± 0.005 Å
• c: 9.979 ± 0.005 Å
• α: 89.052 ± 0.005°
• β: 78.161 ± 0.004°
• γ: 83.647 ± 0.005°
• Cell volume: 739.3 ± 0.7 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 6
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0571
• Residual factor for significantly intense reflections: 0.042
• Weighted residual factors for significantly intense reflections: 0.1124
• Weighted residual factors for all reflections included in the refinement: 0.1231
• Goodness-of-fit parameter for all reflections included in the refinement: 1.035
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes