Information card for entry 2105733

Structure parameters

• Formula: C14 H18 N2 S
• Calculated formula: C14 H18 N2 S
• SMILES: S1C(=N\c2ccc(cc2)C)/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: 8.7377 ± 0.0002 Å
• b: 14.1088 ± 0.0003 Å
• c: 20.83 ± 0.0005 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2567.89 ± 0.1 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 4
• Space group number: 61
• Hermann-Mauguin space group symbol: P b c a
• Hall space group symbol: -P 2ac 2ab
• Residual factor for all reflections: 0.0357
• Residual factor for significantly intense reflections: 0.0328
• Weighted residual factors for significantly intense reflections: 0.0823
• Weighted residual factors for all reflections included in the refinement: 0.0853
• Goodness-of-fit parameter for all reflections included in the refinement: 1.079
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No