Information card for entry 7151301

Structure parameters

• Chemical name: 2,2-dimethyl-4-(S)-spiro[4H-1-benzopyran-4R,4'-(3'H)-[1H-2] benzopyran-3(S)-yl]oxazolidinine-3-carboxylic acod tert butyl carbamate
• Formula: C27 H31 N O5
• Calculated formula: C27 H31 N O5
• SMILES: O1C(N([C@@H](C1)[C@H]1OCc2c([C@]31C=COc1c3cccc1)cccc2)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: 9.4857 ± 0.001 Å
• b: 9.8441 ± 0.001 Å
• c: 13.0354 ± 0.0014 Å
• α: 90°
• β: 100.138 ± 0.002°
• γ: 90°
• Cell volume: 1198.2 ± 0.2 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 4
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.0574
• Residual factor for significantly intense reflections: 0.0376
• Weighted residual factors for significantly intense reflections: 0.0678
• Weighted residual factors for all reflections included in the refinement: 0.0739
• Goodness-of-fit parameter for all reflections included in the refinement: 0.928
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No