Information card for entry 4510378

Structure parameters

• Formula: C9 H13 N3 O3 S
• Calculated formula: C9 H13 N3 O3 S
• SMILES: C1O[C@@H]1COc1nsnc1N1CCOCC1
• Title of publication: Crystallization Features of the Chiral Drug Timolol Precursor: The Rare Case of Conglomerate with Partial Solid Solutions
• Authors of publication: Bredikhin, Alexander A.; Zakharychev, Dmitry V.; Gubaidullin, Aidar T.; Fayzullin, Robert R.; Pashagin, Alexander V.; Bredikhina, Zemfira A.
• Journal of publication: Crystal Growth & Design
• Year of publication: 2014
• Journal volume: 14
• Journal issue: 4
• Pages of publication: 1676
• a: 4.2026 ± 0.0001 Å
• b: 9.1884 ± 0.0001 Å
• c: 28.2702 ± 0.0004 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1091.66 ± 0.03 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 5
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.0525
• Residual factor for significantly intense reflections: 0.0459
• Weighted residual factors for significantly intense reflections: 0.1219
• Weighted residual factors for all reflections included in the refinement: 0.1274
• Goodness-of-fit parameter for all reflections included in the refinement: 1.05
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No