Information card for entry 2234669

Structure parameters

• Chemical name: 5-Chloro-4'-ethyl-3<i>H</i>-spiro[1,3-benzothiazole-2,1'-cyclohexane]
• Formula: C14 H18 Cl N S
• Calculated formula: C14 H18 Cl N S
• SMILES: Clc1ccc2SC3(Nc2c1)CCC(CC3)CC
• Title of publication: 5-Chloro-4'-ethyl-3<i>H</i>-spiro[1,3-benzothiazole-2,1'-cyclohexane]
• Authors of publication: Akkurt, Mehmet; Cihan-Üstündağ, Gökçe; Çapan, Gültaze; Türktekin-Çelikesir, Sevim; Tahir, Muhammad Nawaz
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2012
• Journal volume: 68
• Journal issue: 5
• Pages of publication: o1466
• a: 8.989 ± 0.003 Å
• b: 11.163 ± 0.004 Å
• c: 13.722 ± 0.004 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1376.9 ± 0.8 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 5
• 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: 0.0484
• Residual factor for significantly intense reflections: 0.0384
• Weighted residual factors for significantly intense reflections: 0.0856
• Weighted residual factors for all reflections included in the refinement: 0.0916
• Goodness-of-fit parameter for all reflections included in the refinement: 1.027
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes