Information card for entry 7056752

Structure parameters

• Chemical name: 2-methoxythieno[2,3-d]pyrimidin-4(3H)-one
• Formula: C7 H6 N2 O2 S
• Calculated formula: C7 H6 N2 O2 S
• SMILES: s1c2nc(OC)[nH]c(=O)c2cc1
• Title of publication: Conformational Behaviour, Photochemistry and Flash Vacuum Pyrolysis of a 2-(1H-Tetrazol-1-yl)thiophene
• Authors of publication: Soares, Maria I.L.; Manaia Nunes, Cláudio; Gomes, Clara S. B.; Pinho e Melo, Teresa M. V. D.; Fausto, Rui
• Journal of publication: New Journal of Chemistry
• Year of publication: 2017
• a: 8.454 ± 0.004 Å
• b: 12.125 ± 0.006 Å
• c: 7.206 ± 0.003 Å
• α: 90°
• β: 91.66 ± 0.02°
• γ: 90°
• Cell volume: 738.3 ± 0.6 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 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: 0.0885
• Residual factor for significantly intense reflections: 0.053
• Weighted residual factors for significantly intense reflections: 0.1132
• Weighted residual factors for all reflections included in the refinement: 0.1253
• Goodness-of-fit parameter for all reflections included in the refinement: 1.017
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No