Information card for entry 4507320

Structure parameters

• Formula: C15 H19 Cl N2 S
• Calculated formula: C15 H19 Cl N2 S
• SMILES: S1C(=NCCC21CCCCC2)Nc1ccc(Cl)cc1
• 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: 12.7995 ± 0.0007 Å
• b: 15.1263 ± 0.0009 Å
• c: 7.9069 ± 0.0005 Å
• α: 90°
• β: 104.423 ± 0.001°
• γ: 90°
• Cell volume: 1482.6 ± 0.15 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 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: 0.045
• Residual factor for significantly intense reflections: 0.0365
• Weighted residual factors for significantly intense reflections: 0.0943
• Weighted residual factors for all reflections included in the refinement: 0.0988
• Goodness-of-fit parameter for all reflections included in the refinement: 1.072
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No