Information card for entry 2234818

Structure parameters

• Chemical name: 4'-<i>tert</i>-Butyl-5-chloro-3<i>H</i>-spiro[1,3-benzothiazole-2,1'- cyclohexane]
• Formula: C16 H22 Cl N S
• Calculated formula: C16 H22 Cl N S
• SMILES: Clc1ccc2SC3(Nc2c1)CCC(CC3)C(C)(C)C
• Title of publication: 4'-<i>tert</i>-Butyl-5-chloro-3<i>H</i>-spiro[1,3-benzothiazole-2,1'-cyclohexane]
• Authors of publication: Akkurt, Mehmet; Cihan-Üstündağ, Gökçe; Çapan, Gültaze; Dağdemir, Yılmaz; Tahir, Muhammad Nawaz
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2012
• Journal volume: 68
• Journal issue: 5
• Pages of publication: o1542
• a: 15.281 ± 0.0018 Å
• b: 8.983 ± 0.0008 Å
• c: 11.875 ± 0.0013 Å
• α: 90°
• β: 109.58 ± 0.003°
• γ: 90°
• Cell volume: 1535.8 ± 0.3 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 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: 0.1
• Residual factor for significantly intense reflections: 0.0515
• Weighted residual factors for significantly intense reflections: 0.1065
• Weighted residual factors for all reflections included in the refinement: 0.1275
• Goodness-of-fit parameter for all reflections included in the refinement: 1.021
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes