Information card for entry 7132077

Structure parameters

• Formula: C23 H16 Br N O3
• Calculated formula: C23 H16 Br N O3
• SMILES: Brc1ccc2C3(Oc4c(c2c1)c1c(OCC=C1)cc4)Nc1c(OC3)cccc1
• Title of publication: Rhodium(III)-Catalyzed Intermolecular [3+3] Annulation of Benzoxazines with Quinone Compounds: Access to Spiro-Heterocyclic Scaffolds
• Authors of publication: Wei, Qing-Yi; Zhou, Ze; Yao, Meng-Lian; Liu, Jikai; Wu, Bin; Yang, Jin-Ming
• Journal of publication: Chemical Communications
• Year of publication: 2023
• a: 14.11122 ± 0.00019 Å
• b: 11.9027 ± 0.00016 Å
• c: 26.9246 ± 0.0004 Å
• α: 90°
• β: 105.078 ± 0.0014°
• γ: 90°
• Cell volume: 4366.61 ± 0.11 ų
• Cell temperature: 99.97 ± 0.14 K
• Ambient diffraction temperature: 99.97 ± 0.14 K
• Number of distinct elements: 5
• 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: 0.042
• Residual factor for significantly intense reflections: 0.0364
• Weighted residual factors for significantly intense reflections: 0.09
• Weighted residual factors for all reflections included in the refinement: 0.0922
• Goodness-of-fit parameter for all reflections included in the refinement: 1.05
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No