Information card for entry 4033161

Structure parameters

• Formula: C70 H62 Br N3 O5 P2 Pd
• Calculated formula: C70 H62 Br N3 O5 P2 Pd
• SMILES: [Pd](C1C(=O)c2n(c3c(c2C(=O)C=1CN(c1ccccc1)Cc1ccc(OC)cc1)cccc3)C(=O)OC(C)(C)C)(Br)([P](c1ccccc1)(c1ccccc1)c1ccccc1)[P](c1ccccc1)(c1ccccc1)c1ccccc1.N#CC
• Title of publication: Exploiting Alkylquinone Tautomerization for the Total Synthesis of Calothrixin A and B.
• Authors of publication: Mori-Quiroz, Luis M; Dekarske, Madeline M.; Prinkki, Austin B.; Clift, Michael D.
• Journal of publication: The Journal of organic chemistry
• Year of publication: 2017
• Journal volume: 82
• Journal issue: 23
• Pages of publication: 12257 - 12266
• a: 12.7122 ± 0.0002 Å
• b: 13.1087 ± 0.0002 Å
• c: 21.4412 ± 0.0003 Å
• α: 73.575 ± 0.001°
• β: 88.091 ± 0.001°
• γ: 61.492 ± 0.001°
• Cell volume: 2989.64 ± 0.09 ų
• Cell temperature: 200 ± 2 K
• Ambient diffraction temperature: 200 ± 2 K
• Number of distinct elements: 7
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0338
• Residual factor for significantly intense reflections: 0.0324
• Weighted residual factors for significantly intense reflections: 0.0854
• Weighted residual factors for all reflections included in the refinement: 0.0865
• Goodness-of-fit parameter for all reflections included in the refinement: 1.032
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No