Information card for entry 1505547

Structure parameters

• Formula: C26 H31 Cl N4 O3 S
• Calculated formula: C26 H31 Cl N4 O3 S
• SMILES: [Cl-].S1C(=[NH+][C@H](C2=C1N[C@H](N(C2=O)CCOC)c1ccccc1)c1ccccc1)NC[C@@H]1OCCC1.[Cl-].S1C(=[NH+][C@@H](C2=C1N[C@@H](N(C2=O)CCOC)c1ccccc1)c1ccccc1)NC[C@H]1OCCC1
• Title of publication: A one-step fusion of 1,3-thiazine and pyrimidine cycles.
• Authors of publication: Ryabukhin, Sergey V.; Plaskon, Andrey S.; Ostapchuk, Eugeniy N.; Volochnyuk, Dmitriy M.; Shishkin, Oleg V.; Shivanyuk, Alexander N.; Tolmachev, Andrey A.
• Journal of publication: Organic letters
• Year of publication: 2007
• Journal volume: 9
• Journal issue: 21
• Pages of publication: 4215 - 4218
• a: 9.6754 ± 0.0014 Å
• b: 20.321 ± 0.005 Å
• c: 13.4329 ± 0.0019 Å
• α: 90°
• β: 103.72 ± 0.012°
• γ: 90°
• Cell volume: 2565.7 ± 0.8 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 6
• 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: 0.0734
• Residual factor for significantly intense reflections: 0.0472
• Weighted residual factors for significantly intense reflections: 0.1279
• Weighted residual factors for all reflections included in the refinement: 0.1376
• Goodness-of-fit parameter for all reflections included in the refinement: 0.969
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No