Information card for entry 4134938

Structure parameters

• Chemical name: (1aR*,2S*,8R*,8aS*)-5-methyl-1a,2,8,8a-tetrahydro-4H-2,8-ethenooxireno[2,3-d][1,2,4]triazolo[1,2-a]pyridazine-4,6(5H)-dione
• Formula: C9 H9 N3 O3
• Calculated formula: C9 H9 N3 O3
• SMILES: O1[C@H]2[C@@H]3N4N([C@@H](C=C3)[C@@H]12)C(=O)N(C4=O)C
• Title of publication: Chemical Equivalent of Arene Monooxygenases: Dearomative Synthesis of Arene Oxides and Oxepines.
• Authors of publication: Siddiqi, Zohaib; Wertjes, William C.; Sarlah, David
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2020
• Journal volume: 142
• Journal issue: 22
• Pages of publication: 10125 - 10131
• a: 7.5594 ± 0.0007 Å
• b: 15.3365 ± 0.0014 Å
• c: 7.7117 ± 0.0007 Å
• α: 90°
• β: 98.206 ± 0.002°
• γ: 90°
• Cell volume: 884.9 ± 0.14 ų
• Cell temperature: 296.15 K
• Ambient diffraction temperature: 296.15 K
• Number of distinct elements: 4
• 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: 0.0469
• Residual factor for significantly intense reflections: 0.0418
• Weighted residual factors for significantly intense reflections: 0.1242
• Weighted residual factors for all reflections included in the refinement: 0.1306
• Goodness-of-fit parameter for all reflections included in the refinement: 1.036
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No