Information card for entry 7156466

Structure parameters

• Formula: C20 H13 N O3
• Calculated formula: C20 H13 N O3
• Title of publication: Synthesis of medium-sized (6-7-6) ring compounds by iron-catalyzed C-H activation/annulation [corrected].
• Authors of publication: Panda, Niranjan; Mattan, Irshad; Ojha, Subhadra; Purohit, Chandra Shekhar
• Journal of publication: Organic & biomolecular chemistry
• Year of publication: 2018
• Journal volume: 16
• Journal issue: 42
• Pages of publication: 7861 - 7870
• a: 7.2086 ± 0.0002 Å
• b: 12.6711 ± 0.0004 Å
• c: 8.3699 ± 0.0003 Å
• α: 90°
• β: 98.408 ± 0.003°
• γ: 90°
• Cell volume: 756.3 ± 0.04 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 4
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.0448
• Residual factor for significantly intense reflections: 0.0426
• Weighted residual factors for significantly intense reflections: 0.1169
• Weighted residual factors for all reflections included in the refinement: 0.1204
• Goodness-of-fit parameter for all reflections included in the refinement: 1.083
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No