Information card for entry 4134935

Structure parameters

• Chemical name: (5S*,10R*,12R*,14S*)-6-chloro-2-methyl-5,10-dihydro-1H-5,10-[2,3]epoxireno[1,2,4]triazolo[1,2-b]phthalazine-1,3(2H)-dione
• Formula: C13 H10 Cl N3 O3
• Calculated formula: C13 H10 Cl N3 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: 6.8955 ± 0.0002 Å
• b: 15.5594 ± 0.0004 Å
• c: 21.9079 ± 0.0006 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2350.5 ± 0.11 ų
• Cell temperature: 100.01 K
• Ambient diffraction temperature: 100.01 K
• Number of distinct elements: 5
• Space group number: 61
• Hermann-Mauguin space group symbol: P b c a
• Hall space group symbol: -P 2ac 2ab
• Residual factor for all reflections: 0.0418
• Residual factor for significantly intense reflections: 0.0335
• Weighted residual factors for significantly intense reflections: 0.0788
• Weighted residual factors for all reflections included in the refinement: 0.0826
• Goodness-of-fit parameter for all reflections included in the refinement: 1.099
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No