Information card for entry 2105732

Structure parameters

• Formula: C13 H15 F N2 S
• Calculated formula: C13 H15 F N2 S
• SMILES: S1C(=N\c2ccc(F)cc2)/N2CC(C1)CCC2
• 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: 7.586 ± 0.001 Å
• b: 10.088 ± 0.002 Å
• c: 16.566 ± 0.004 Å
• α: 90°
• β: 91.41 ± 0.03°
• γ: 90°
• Cell volume: 1267.4 ± 0.4 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 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: 0.1079
• Residual factor for significantly intense reflections: 0.04
• Weighted residual factors for significantly intense reflections: 0.116
• Weighted residual factors for all reflections included in the refinement: 0.127
• Goodness-of-fit parameter for all reflections included in the refinement: 0.984
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No