Information card for entry 4507322

Structure parameters

• Formula: C17 H22 N2 O S
• Calculated formula: C17 H22 N2 O S
• SMILES: S1/C(=N\c2ccc(C(=O)C)cc2)NCCC21CCCCC2
• 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: 10.611 ± 0.005 Å
• b: 7.779 ± 0.003 Å
• c: 19.234 ± 0.008 Å
• α: 90°
• β: 101.253 ± 0.006°
• γ: 90°
• Cell volume: 1557.1 ± 1.1 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 5
• 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: 0.0721
• Residual factor for significantly intense reflections: 0.0534
• Weighted residual factors for significantly intense reflections: 0.1366
• Weighted residual factors for all reflections included in the refinement: 0.1457
• Goodness-of-fit parameter for all reflections included in the refinement: 1.021
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No