Information card for entry 4134936

Structure parameters

• Chemical name: (5R*,11S*,12S*,14R*)-4-chloro-8-methyl-2-(trifluoromethyl)-5,11-dihydro-7H-11,5-[2,3]epoxirenopyrido[2,3-d][1,2,4]triazolo[1,2-a]pyridazine-7,9(8H)-dione
• Formula: C13.5 H9 Cl2 F3 N4 O3
• Calculated formula: C13.5 H9 Cl2 F3 N4 O3
• 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: 24.6871 ± 0.0011 Å
• b: 6.8296 ± 0.0003 Å
• c: 21.0493 ± 0.0009 Å
• α: 90°
• β: 119.699 ± 0.001°
• γ: 90°
• Cell volume: 3082.8 ± 0.2 ų
• Cell temperature: 99.99 K
• Ambient diffraction temperature: 99.99 K
• Number of distinct elements: 6
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.0294
• Residual factor for significantly intense reflections: 0.0283
• Weighted residual factors for significantly intense reflections: 0.073
• Weighted residual factors for all reflections included in the refinement: 0.074
• Goodness-of-fit parameter for all reflections included in the refinement: 1.038
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No