Information card for entry 4038502

Structure parameters

• Formula: C22 H13 N3
• Calculated formula: C22 H13 N3
• Title of publication: The Effect of Base and Nucleophile on the Nucleophilic Substitution of Methoxytropone Derivatives: An Easy Access to 4- and 5-Substituted Multifunctional Azulenes.
• Authors of publication: Kumar, Neha; Agrawal, Abhijeet R.; Choudhury, Aditya; Zade, Sanjio S.
• Journal of publication: The Journal of organic chemistry
• Year of publication: 2020
• a: 23.9762 ± 0.0003 Å
• b: 11.8933 ± 0.0002 Å
• c: 22.7987 ± 0.0003 Å
• α: 90°
• β: 93.283 ± 0.001°
• γ: 90°
• Cell volume: 6490.52 ± 0.16 ų
• Cell temperature: 100 ± 0.1 K
• Ambient diffraction temperature: 100 ± 0.1 K
• Number of distinct elements: 3
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0569
• Residual factor for significantly intense reflections: 0.0536
• Weighted residual factors for significantly intense reflections: 0.1351
• Weighted residual factors for all reflections included in the refinement: 0.137
• Goodness-of-fit parameter for all reflections included in the refinement: 1.145
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No