Information card for entry 7105629

Structure parameters

• Formula: C19 H19 N3 O5 S
• Calculated formula: C19 H19 N3 O5 S
• Title of publication: Exopericyclic stereocontrol in Johnson Claisen rearrangements of allylic sulfides
• Authors of publication: Donald Craig; John Harvey; Alexander O'Brien; Andrew White
• Journal of publication: Chemical Communications
• Year of publication: 2010
• Journal volume: 46
• Journal issue: 37
• Pages of publication: 6932 - 6934
• a: 7.033 ± 0.0002 Å
• b: 11.6869 ± 0.0004 Å
• c: 12.9973 ± 0.0005 Å
• α: 69.17 ± 0.003°
• β: 78.712 ± 0.003°
• γ: 82.731 ± 0.003°
• Cell volume: 977.27 ± 0.06 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0896
• Residual factor for significantly intense reflections: 0.0556
• Weighted residual factors for significantly intense reflections: 0.1351
• Weighted residual factors for all reflections included in the refinement: 0.1467
• Goodness-of-fit parameter for all reflections included in the refinement: 1.053
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No