Information card for entry 1566571

Structure parameters

• Chemical name: Ethyl 7-acetyl-8a-methyl-3-(1-phenyl-1H-tetrazol-5-yl)-1,4,4a,5,6,8a- hexahydro-7H-pyrano[2,3-c]pyridazine-1-carboxylate
• Formula: C20 H24 N6 O4
• Calculated formula: C20 H24 N6 O4
• Title of publication: Ethyl 7-Acetyl-8a-methyl-3-(1-phenyl-1H-tetrazol-5-yl)-1,4,4a,5,6,8a-hexahydro-7H-pyrano[2,3-c]pyridazine-1-carboxylate
• Authors of publication: Lopes, Susana M. M.; Lemos, Américo; Paixão, José A.; Pinho e Melo, Teresa M. V. D.
• Journal of publication: Molbank
• Year of publication: 2022
• Journal volume: 2022
• Journal issue: 1
• Pages of publication: M1338
• a: 9.6243 ± 0.0003 Å
• b: 9.859 ± 0.0002 Å
• c: 12.5952 ± 0.0003 Å
• α: 68.645 ± 0.002°
• β: 72.467 ± 0.002°
• γ: 75.23 ± 0.002°
• Cell volume: 1047.06 ± 0.05 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 4
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0931
• Residual factor for significantly intense reflections: 0.0465
• Weighted residual factors for significantly intense reflections: 0.1115
• Weighted residual factors for all reflections included in the refinement: 0.1359
• Goodness-of-fit parameter for all reflections included in the refinement: 1.002
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No