Information card for entry 7235588

Structure parameters

• Formula: C20 H27 Br N O5.5
• Calculated formula: C20 H27 Br N O5.5
• Title of publication: Diastereoselective intramolecular aldol ring closures of threonine derivatives leading to densely functionalised pyroglutamates related to oxazolomycin
• Authors of publication: Heaviside, Elizabeth A.; Moloney, Mark G.; Thompson, Amber L.
• Journal of publication: RSC Adv.
• Year of publication: 2014
• Journal volume: 4
• Journal issue: 31
• Pages of publication: 16233
• a: 9.64 ± 0.0001 Å
• b: 8.8771 ± 0.0001 Å
• c: 24.8424 ± 0.0004 Å
• α: 90°
• β: 98.6556 ± 0.0014°
• γ: 90°
• Cell volume: 2101.68 ± 0.05 ų
• Cell temperature: 150 K
• Ambient diffraction temperature: 150 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: 0.0439
• Residual factor for significantly intense reflections: 0.0418
• Weighted residual factors for all reflections: 0.1029
• Weighted residual factors for significantly intense reflections: 0.1009
• Weighted residual factors for all reflections included in the refinement: 0.1029
• Goodness-of-fit parameter for all reflections included in the refinement: 0.9968
• Diffraction radiation wavelength: 1.5418 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No