Information card for entry 2007449

Structure parameters

• Chemical name: 1-(2-Benzothiazolyl)-3,3,3-trichloro-2-propanol
• Formula: C10 H8 Cl3 N O S
• Calculated formula: C10 H8 Cl3 N O S
• SMILES: s1c(nc2ccccc12)CC(O)C(Cl)(Cl)Cl
• Title of publication: 1-(1,3-Benzothiazol-2-yl)-3,3,3-trichloro-2-propanol
• Authors of publication: Viktor Vrábel; Július Sivý; Drahomír Oktavec; Alexander Bartovič
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 1998
• Journal volume: 54
• Journal issue: 7
• Pages of publication: 984 - 985
• a: 21.595 ± 0.013 Å
• b: 12.323 ± 0.007 Å
• c: 9.266 ± 0.006 Å
• α: 90°
• β: 98.9 ± 0.05°
• γ: 90°
• Cell volume: 2436 ± 3 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 6
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.12
• Residual factor for significantly intense reflections: 0.039
• Weighted residual factors for all reflections: 0.078
• Weighted residual factors for significantly intense reflections: 0.07
• Goodness-of-fit parameter for all reflections: 0.851
• Goodness-of-fit parameter for significantly intense reflections: 1.149
• Diffraction radiation wavelength: 0.71069 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No