Information card for entry 7132076

Structure parameters

• Formula: C20 H14 Br N O3
• Calculated formula: C20 H14 Br N O3
• SMILES: Brc1cc2c(cc1)OC[C@]1(c3ccccc3c3c(ccc(c3)O)O1)N2
• 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: 6.1673 ± 0.0015 Å
• b: 15.976 ± 0.004 Å
• c: 16.479 ± 0.004 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1623.7 ± 0.7 ų
• Cell temperature: 100 K
• Ambient diffraction temperature: 100 K
• Number of distinct elements: 5
• 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: 0.0416
• Residual factor for significantly intense reflections: 0.0403
• Weighted residual factors for significantly intense reflections: 0.0978
• Weighted residual factors for all reflections included in the refinement: 0.0988
• Goodness-of-fit parameter for all reflections included in the refinement: 1.091
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.34139 Å
• Diffraction radiation type: Synchrotron
• Diffraction radiation X-ray symbol: GaKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No