Information card for entry 7159447

Structure parameters

• Formula: C20 H16 Br N O3
• Calculated formula: C20 H16 Br N O3
• SMILES: c12ccc(cc1C1=C(C(C)(C)OC1=O)[C@]12COc2c(cccc2)N1)Br
• Title of publication: Rh(III)-catalyzed [3 + 2] spiroannulation of 2,3-dihydro-1,4-benzoxazines with 4-hydroxy-2-alkynoates through <i>ortho</i>-C-H bond functionalization.
• Authors of publication: Nagesh, Kommu; Manda, Jagadish; Sridhar, B.; Subba Reddy, B. V.
• Journal of publication: Organic & biomolecular chemistry
• Year of publication: 2023
• Journal volume: 21
• Journal issue: 30
• Pages of publication: 6169 - 6173
• a: 9.5218 ± 0.0011 Å
• b: 10.047 ± 0.0012 Å
• c: 18.931 ± 0.003 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1811 ± 0.4 ų
• Cell temperature: 294 ± 2 K
• Ambient diffraction temperature: 294 ± 2 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: 0.0338
• Residual factor for significantly intense reflections: 0.028
• Weighted residual factors for significantly intense reflections: 0.0707
• Weighted residual factors for all reflections included in the refinement: 0.0726
• Goodness-of-fit parameter for all reflections included in the refinement: 1.054
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No