Information card for entry 4038823

Structure parameters

• Formula: C18 H14 N2 O3
• Calculated formula: C18 H14 N2 O3
• Title of publication: Ring Expansion of 2-Azido-2-phenyl-indan-1,3-dione for the Generation of Heterocyclic Scaffolds.
• Authors of publication: Mittendorf, Fabia; Mohr, Fabian; Kirsch, Stefan F.
• Journal of publication: The Journal of organic chemistry
• Year of publication: 2020
• Journal volume: 85
• Journal issue: 19
• Pages of publication: 12760 - 12769
• a: 8.0529 ± 0.0004 Å
• b: 8.1749 ± 0.0005 Å
• c: 22.1907 ± 0.0012 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1460.85 ± 0.14 ų
• Cell temperature: 149.97 ± 0.1 K
• Ambient diffraction temperature: 149.97 ± 0.1 K
• Number of distinct elements: 4
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.0423
• Residual factor for significantly intense reflections: 0.0364
• Weighted residual factors for significantly intense reflections: 0.0811
• Weighted residual factors for all reflections included in the refinement: 0.0841
• Goodness-of-fit parameter for all reflections included in the refinement: 1.061
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No