Information card for entry 7248605

Structure parameters

• Formula: C H2 Cl N4 O3
• Calculated formula: C7.5 H3 Cl N O
• Title of publication: Iodine-promoted amide formation via oxidative cleavage of indoles: novel quinazoline-4(3H)-one and tryptanthrin syntheses
• Authors of publication: Le, Phong Q.; Dinh, Van M.; Nguyen, Huong D. T.; Ha, Hiep Q.; Truong, Thanh V.
• Journal of publication: RSC Advances
• Year of publication: 2024
• Journal volume: 14
• Journal issue: 22
• Pages of publication: 15597 - 15603
• a: 5.6414 ± 0.0002 Å
• b: 32.4145 ± 0.0013 Å
• c: 6.7458 ± 0.0003 Å
• α: 90°
• β: 97.556 ± 0.002°
• γ: 90°
• Cell volume: 1222.85 ± 0.09 ų
• Cell temperature: 0 ± 2 K
• Ambient diffraction temperature: 0 K
• Number of distinct elements: 5
• 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: 0.0695
• Residual factor for significantly intense reflections: 0.0429
• Weighted residual factors for significantly intense reflections: 0.0798
• Weighted residual factors for all reflections included in the refinement: 0.0879
• Goodness-of-fit parameter for all reflections included in the refinement: 1.051
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No