Information card for entry 7221035

Structure parameters

• Formula: C32 H20 Br4 N O
• Calculated formula: C32 H20 Br4 N O
• SMILES: Brc1ccc(Cc2c3n(C(=C(OC3c3ccc(Br)cc3)c3ccc(Br)cc3)c3ccc(Br)cc3)cc2)cc1
• 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: 16.233 ± 0.0009 Å
• b: 8.9312 ± 0.0007 Å
• c: 19.8754 ± 0.0013 Å
• α: 90°
• β: 106.06 ± 0.003°
• γ: 90°
• Cell volume: 2769.1 ± 0.3 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/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.1173
• Residual factor for significantly intense reflections: 0.0717
• Weighted residual factors for significantly intense reflections: 0.1792
• Weighted residual factors for all reflections included in the refinement: 0.2198
• Goodness-of-fit parameter for all reflections included in the refinement: 1.025
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No