Information card for entry 1513927

Structure parameters

• Formula: C28 H21 Br N2 O10
• Calculated formula: C28 H21 Br N2 O10
• SMILES: Brc1cc2c(oc3[C@@H](OCc4ccccc4)CC[C@H](OC(=O)c4cc(cc(N(=O)=O)c4)N(=O)=O)c3c2=O)c(OC)c1.Brc1cc2c(oc3[C@H](OCc4ccccc4)CC[C@@H](OC(=O)c4cc(cc(N(=O)=O)c4)N(=O)=O)c3c2=O)c(OC)c1
• Title of publication: DMAP Promoted Tandem Addition Reactions Forming Substituted Tetrahydroxanthones.
• Authors of publication: Castillo-Contreras, Emmanuel B; Dake, Gregory R.
• Journal of publication: Organic letters
• Year of publication: 2014
• Journal volume: 16
• Journal issue: 6
• Pages of publication: 1642 - 1645
• a: 8.043 ± 0.005 Å
• b: 14.966 ± 0.005 Å
• c: 21.126 ± 0.005 Å
• α: 90°
• β: 91.963 ± 0.005°
• γ: 90°
• Cell volume: 2541.5 ± 1.9 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 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: 0.0623
• Residual factor for significantly intense reflections: 0.0396
• Weighted residual factors for significantly intense reflections: 0.0822
• Weighted residual factors for all reflections included in the refinement: 0.0895
• Goodness-of-fit parameter for all reflections included in the refinement: 1.011
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No