Information card for entry 4507317

Structure parameters

• Formula: C15 H19 Br N2 S
• Calculated formula: C15 H19 Br N2 S
• SMILES: N(c1ccc(cc1)Br)C1=NCCC2(S1)CCCCC2
• 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: 13 ± 0.003 Å
• b: 15.17 ± 0.003 Å
• c: 7.7773 ± 0.0016 Å
• α: 90°
• β: 104.832 ± 0.003°
• γ: 90°
• Cell volume: 1482.7 ± 0.5 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/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0398
• Residual factor for significantly intense reflections: 0.028
• Weighted residual factors for significantly intense reflections: 0.0664
• Weighted residual factors for all reflections included in the refinement: 0.0692
• Goodness-of-fit parameter for all reflections included in the refinement: 1.033
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No