Information card for entry 4028258

Structure parameters

• Formula: C30 H18 Br2 N2 O8
• Calculated formula: C30 H18 Br2 N2 O8
• SMILES: c1(c(cc2OCOc2c1)c1nc2c(Br)cc(OC)cc2o1)c1cc2c(cc1c1nc3c(Br)cc(OC)cc3o1)OCO2
• Title of publication: Convergent Total Syntheses of the Amaryllidaceae Alkaloids Lycoranine A, Lycoranine B, and 2-Methoxypratosine
• Authors of publication: Hye Sun Kim; Martin G. Banwell; Anthony C. Willis
• Journal of publication: Journal of Organic Chemistry
• Year of publication: 2013
• Journal volume: 78
• Pages of publication: 5103 - 5109
• a: 21.9693 ± 0.0007 Å
• b: 9.6562 ± 0.0003 Å
• c: 16.051 ± 0.0005 Å
• α: 90°
• β: 126.48 ± 0.0015°
• γ: 90°
• Cell volume: 2737.9 ± 0.16 ų
• Cell temperature: 295 K
• Ambient diffraction temperature: 295 K
• Number of distinct elements: 5
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.0774
• Residual factor for significantly intense reflections: 0.0415
• Weighted residual factors for all reflections: 0.1116
• Weighted residual factors for significantly intense reflections: 0.0968
• Weighted residual factors for all reflections included in the refinement: 0.1116
• Goodness-of-fit parameter for all reflections included in the refinement: 0.9448
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No