Information card for entry 7129876

Structure parameters

• Formula: C24 H20 Br N O6
• Calculated formula: C24 H20 Br N O6
• SMILES: Brc1cc2c3c(c1)C(=C(OC13N(C(=C2C(=O)OC)C)c2c(OC1)cccc2)C)C(=O)OC
• Title of publication: Synthesis of Polycyclic Spiropyrans via Rh(III)-Catalyzed Twofold C-H Annulation of 3-aryl-2H-benzo[b][1,4]oxazines with Diazo Ketoesters
• Authors of publication: Yang, Xifa; Zhang, Jing Jing; Zhang, Mengying; Lu, Mingxin; He, Yuhao; Li, Song; fan, liangxin; Zhang, Xinle; Wu, Jia-Kai
• Journal of publication: Chemical Communications
• Year of publication: 2022
• a: 10.6396 ± 0.0008 Å
• b: 11.0916 ± 0.0011 Å
• c: 11.1581 ± 0.0009 Å
• α: 115.315 ± 0.009°
• β: 103.598 ± 0.007°
• γ: 101.463 ± 0.007°
• Cell volume: 1087.8 ± 0.2 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 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: 0.0664
• Residual factor for significantly intense reflections: 0.049
• Weighted residual factors for significantly intense reflections: 0.126
• Weighted residual factors for all reflections included in the refinement: 0.1411
• Goodness-of-fit parameter for all reflections included in the refinement: 1.037
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No