Information card for entry 7151300

Structure parameters

• Formula: C34 H40 I N O5
• Calculated formula: C34 H40 I N O5
• SMILES: O1C(N([C@@H](C1)[C@@H](OCc1c(I)cccc1)/C(=C/C)c1c(cccc1)OCc1ccccc1)C(=O)OC(C)(C)C)(C)C
• Title of publication: Approaches to the quaternary stereocentre and to the heterocyclic core in diazonamide A using the Heck reaction and related coupling reactions
• Authors of publication: Booker, James E. M.; Boto, Alicia; Churchill, Gwydion H.; Green, Clive P.; Ling, Matthew; Meek, Graham; Prabhakaran, Jaya; Sinclair, David; Blake, Alexander J.; Pattenden, Gerald
• Journal of publication: Organic & Biomolecular Chemistry
• Year of publication: 2006
• Journal volume: 4
• Journal issue: 22
• Pages of publication: 4193
• a: 11.7081 ± 0.0008 Å
• b: 10.0539 ± 0.0007 Å
• c: 13.8008 ± 0.001 Å
• α: 90°
• β: 97.039 ± 0.002°
• γ: 90°
• Cell volume: 1612.3 ± 0.2 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 5
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.0338
• Residual factor for significantly intense reflections: 0.0286
• Weighted residual factors for significantly intense reflections: 0.0649
• Weighted residual factors for all reflections included in the refinement: 0.0675
• Goodness-of-fit parameter for all reflections included in the refinement: 0.954
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No