Information card for entry 7221032

Structure parameters

• Formula: C25 H23 Br2 N O3
• Calculated formula: C25 H23 Br2 N O3
• SMILES: Brc1cc(c(OC)cc1)[C@H]1O[C@@H]2N(CCc3c2cccc3)[C@@H]1c1cc(Br)ccc1OC.Brc1cc(c(OC)cc1)[C@@H]1O[C@H]2N(CCc3c2cccc3)[C@H]1c1cc(Br)ccc1OC
• 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: 30.6044 ± 0.0017 Å
• b: 38.834 ± 0.003 Å
• c: 7.798 ± 0.0004 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 9267.9 ± 1 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 5
• Space group number: 43
• Hermann-Mauguin space group symbol: F d d 2
• Hall space group symbol: F 2 -2d
• Residual factor for all reflections: 0.075
• Residual factor for significantly intense reflections: 0.0555
• Weighted residual factors for significantly intense reflections: 0.1492
• Weighted residual factors for all reflections included in the refinement: 0.1609
• Goodness-of-fit parameter for all reflections included in the refinement: 1.034
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No