Information card for entry 4507323

Structure parameters

• Formula: C15 H20 N2 S
• Calculated formula: C15 H20 N2 S
• SMILES: S1C2(CCCCC2)CCNC\1=N\c1ccccc1
• Title of publication: Novel Spiro-Derivatives of 1,3-Thiazine Molecular Crystals: Structural and Thermodynamic Aspects
• Authors of publication: Perlovich, German L.; Proshin, Alexey N.; Ol’khovich, Marina V.; Sharapova, Angelica V.; Lermontov, Anatoly S.
• Journal of publication: Crystal Growth & Design
• Year of publication: 2013
• Journal volume: 13
• Journal issue: 2
• Pages of publication: 804
• a: 6.235 ± 0.003 Å
• b: 19.286 ± 0.008 Å
• c: 11.982 ± 0.005 Å
• α: 90°
• β: 96.517 ± 0.007°
• γ: 90°
• Cell volume: 1431.5 ± 1.1 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0919
• Residual factor for significantly intense reflections: 0.0609
• Weighted residual factors for significantly intense reflections: 0.165
• Weighted residual factors for all reflections included in the refinement: 0.1813
• Goodness-of-fit parameter for all reflections included in the refinement: 1.018
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No