Information card for entry 2105731

Structure parameters

• Formula: C14 H15 F3 N2 S
• Calculated formula: C14 H15 F3 N2 S
• Title of publication: Crystal structure analysis and sublimation thermodynamics of bicyclo derivatives of a neuroprotector family
• Authors of publication: Surov, Artem O.; Proshin, Alexey N.; Perlovich, German L.
• Journal of publication: Acta Crystallographica Section B
• Year of publication: 2014
• Journal volume: 70
• Journal issue: 1
• Pages of publication: 47 - 53
• a: 13.074 ± 0.008 Å
• b: 9.185 ± 0.005 Å
• c: 12.652 ± 0.008 Å
• α: 90°
• β: 109.33 ± 0.06°
• γ: 90°
• Cell volume: 1433.7 ± 1.6 ų
• Cell temperature: 298 ± 2 K
• Ambient diffraction temperature: 298 ± 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: 0.2773
• Residual factor for significantly intense reflections: 0.0745
• Weighted residual factors for significantly intense reflections: 0.1914
• Weighted residual factors for all reflections included in the refinement: 0.2209
• Goodness-of-fit parameter for all reflections included in the refinement: 0.873
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes