Information card for entry 1505548

Structure parameters

• Formula: C26 H23 N3 O3 S
• Calculated formula: C26 H23 N3 O3 S
• SMILES: S=C1N[C@H](C([C@H](N1)c1ccc(OC)cc1)(C#N)C(=O)c1ccccc1)c1ccc(OC)cc1.S=C1N[C@@H](C([C@@H](N1)c1ccc(OC)cc1)(C#N)C(=O)c1ccccc1)c1ccc(OC)cc1
• 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: 16.405 ± 0.006 Å
• b: 8.826 ± 0.002 Å
• c: 16.6428 ± 0.0009 Å
• α: 90°
• β: 99.179 ± 0.012°
• γ: 90°
• Cell volume: 2378.9 ± 1 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 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: 0.1021
• Residual factor for significantly intense reflections: 0.0573
• Weighted residual factors for significantly intense reflections: 0.1541
• Weighted residual factors for all reflections included in the refinement: 0.1847
• Goodness-of-fit parameter for all reflections included in the refinement: 0.995
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No