Information card for entry 1557810

Structure parameters

• Formula: C12 H15 N3 O4
• Calculated formula: C12 H15 N3 O4
• SMILES: COc1ccc(cc1)C(=O)/N=C(/NC)NC(=O)OC
• Title of publication: Synthesis of the 1,2,4-Thiadiazole Alkaloid Polyaurine B
• Authors of publication: Anstis, Daniel G.; Lindsay, Ashley C.; Söhnel, Tilo; Sperry, Jonathan
• Journal of publication: Journal of Natural Products
• Year of publication: 2020
• a: 6.6373 ± 0.0001 Å
• b: 13.1251 ± 0.0002 Å
• c: 14.4267 ± 0.0002 Å
• α: 90°
• β: 99.673 ± 0.002°
• γ: 90°
• Cell volume: 1238.92 ± 0.03 ų
• Cell temperature: 100 ± 0.1 K
• Ambient diffraction temperature: 100 ± 0.1 K
• Number of distinct elements: 4
• 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: 0.0373
• Residual factor for significantly intense reflections: 0.0323
• Weighted residual factors for significantly intense reflections: 0.0856
• Weighted residual factors for all reflections included in the refinement: 0.0889
• Goodness-of-fit parameter for all reflections included in the refinement: 1.041
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No