Information card for entry 7221036

Structure parameters

• Formula: C23 H19 Br2 N O
• Calculated formula: C23 H19 Br2 N O
• SMILES: Brc1c([C@@H]2O[C@H]3N([C@H]2c2c(Br)cccc2)CCc2c3cccc2)cccc1.Brc1c([C@H]2O[C@@H]3N([C@@H]2c2c(Br)cccc2)CCc2c3cccc2)cccc1
• Title of publication: Diastereoselective Synthesis of Fused Oxazolidines and Highly Substituted 1H-pyrrolo [2, 1-c][1,4] oxazines via C‒H functionalization
• Authors of publication: Pavankumar, C. S.; Harsha, Kachigere B.; Kempegowda, Mantelingu; K.S., Rangappa
• Journal of publication: RSC Adv.
• Year of publication: 2015
• a: 9.5356 ± 0.0012 Å
• b: 10.6128 ± 0.0014 Å
• c: 19.707 ± 0.003 Å
• α: 90°
• β: 99.537 ± 0.004°
• γ: 90°
• Cell volume: 1966.8 ± 0.5 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 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: 0.1317
• Residual factor for significantly intense reflections: 0.056
• Weighted residual factors for significantly intense reflections: 0.1543
• Weighted residual factors for all reflections included in the refinement: 0.1658
• Goodness-of-fit parameter for all reflections included in the refinement: 1.081
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No