Information card for entry 7158215

Structure parameters

• Formula: C22 H16 Br N O2
• Calculated formula: C22 H16 Br N O2
• SMILES: Brc1c(OC)ccc(C(=O)c2n3c(cc2c2ccccc2)cccc3)c1
• Title of publication: [3 + 2]-Annulation of pyridinium ylides with 1-chloro-2-nitrostyrenes unveils a tubulin polymerization inhibitor.
• Authors of publication: Aksenov, Alexander V.; Arutiunov, Nikolai A.; Kirilov, Nikita K.; Aksenov, Dmitrii A.; Grishin, Igor Yu; Aksenov, Nicolai A.; Wang, Huifen; Du, Liqin; Betancourt, Tania; Pelly, Stephen C.; Kornienko, Alexander; Rubin, Michael
• Journal of publication: Organic & biomolecular chemistry
• Year of publication: 2021
• Journal volume: 19
• Journal issue: 33
• Pages of publication: 7234 - 7245
• a: 8.7634 ± 0.0002 Å
• b: 10.22041 ± 0.00019 Å
• c: 10.3147 ± 0.0002 Å
• α: 83.8073 ± 0.0016°
• β: 70.137 ± 0.002°
• γ: 83.8485 ± 0.0017°
• Cell volume: 861.35 ± 0.03 ų
• Cell temperature: 100 ± 0.1 K
• Ambient diffraction temperature: 100 ± 0.1 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.036
• Residual factor for significantly intense reflections: 0.0345
• Weighted residual factors for significantly intense reflections: 0.0834
• Weighted residual factors for all reflections included in the refinement: 0.0845
• Goodness-of-fit parameter for all reflections included in the refinement: 1.032
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No