Information card for entry 7151298

Structure parameters

• Formula: C23 H20 Br N O2
• Calculated formula: C23 H19 Br N O2
• SMILES: O1C[C@@](c2cccc(Br)c12)(C(=O)N[C@@H](C)c1ccccc1)c1ccccc1
• 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: 12.865 ± 0.011 Å
• b: 15.761 ± 0.011 Å
• c: 19.557 ± 0.011 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 3965 ± 5 ų
• Cell temperature: 210 ± 2 K
• Ambient diffraction temperature: 210 ± 2 K
• Number of distinct elements: 5
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.218
• Residual factor for significantly intense reflections: 0.111
• Weighted residual factors for all reflections: 0.24
• Weighted residual factors for significantly intense reflections: 0.175
• Goodness-of-fit parameter for all reflections: 1.33
• Goodness-of-fit parameter for significantly intense reflections: 1.37
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No