Information card for entry 2236067

Structure parameters

• Chemical name: (2-(Benzo[<i>d</i>]thiazol-2yl-methoxy)-5-chlorophenyl)(phenyl)methanone
• Formula: C21 H14 Cl N O2 S
• Calculated formula: C21 H14 Cl N O2 S
• SMILES: s1c(nc2c1cccc2)COc1c(C(=O)c2ccccc2)cc(Cl)cc1
• Title of publication: (2-(Benzo[<i>d</i>]thiazol-2yl-methoxy)-5-chlorophenyl)(phenyl)methanone
• Authors of publication: Venugopala, K. N.; Nayak, Susanta K.; Govender, Thavendran; Kruger, Hendrik G.; Maguire, Glenn E. M.
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2012
• Journal volume: 68
• Journal issue: 11
• Pages of publication: o3125
• a: 7.4598 ± 0.0003 Å
• b: 19.3131 ± 0.0008 Å
• c: 24.4002 ± 0.0009 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 3515.4 ± 0.2 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 6
• Space group number: 61
• Hermann-Mauguin space group symbol: P b c a
• Hall space group symbol: -P 2ac 2ab
• Residual factor for all reflections: 0.076
• Residual factor for significantly intense reflections: 0.0588
• Weighted residual factors for significantly intense reflections: 0.194
• Weighted residual factors for all reflections included in the refinement: 0.1997
• Goodness-of-fit parameter for all reflections included in the refinement: 1.295
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes