Information card for entry 4104659

Structure parameters

• Formula: C35 H33 N O4
• Calculated formula: C35 H33 N O4
• SMILES: O(C)c1cc2C3=C[C@]4(c5cc(OC)ccc5)c5c(OC)cccc5C[C@@H]4N(CCc4cc(O)c(cc4)c2cc1)C3.O(C)c1cc2C3=C[C@@]4(c5cc(OC)ccc5)c5c(OC)cccc5C[C@H]4N(CCc4cc(O)c(cc4)c2cc1)C3
• Title of publication: Scalable Total Synthesis and Biological Evaluation of Haouamine A and Its Atropisomer
• Authors of publication: Noah Z. Burns; Irina N. Krylova; Rami N. Hannoush; Phil S. Baran
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2009
• Journal volume: 131
• Pages of publication: 9172 - 9173
• a: 10.538 ± 0.007 Å
• b: 28.664 ± 0.019 Å
• c: 9.364 ± 0.006 Å
• α: 90°
• β: 108.383 ± 0.01°
• γ: 90°
• Cell volume: 2684 ± 3 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 4
• 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: 0.0604
• Residual factor for significantly intense reflections: 0.0474
• Weighted residual factors for significantly intense reflections: 0.1235
• Weighted residual factors for all reflections included in the refinement: 0.1348
• Goodness-of-fit parameter for all reflections included in the refinement: 1.044
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No