Information card for entry 4028955

Structure parameters

• Chemical name: N-[rel-(3aR,11bS,12S,16R)-2,14-Diethyl-2,3,3a,6,7,8,9,10,11,11b,13,14,15,16-tetradecahydro-1,3,13,15-tetraoxo-12H-4,11a[3',4']-endo-pyrrolocyclooct[e]isoindol-4(1H)-yl]benzamide
• Formula: C29 H33 N3 O5
• Calculated formula: C29 H33 N3 O5
• Title of publication: Effect of Ring Size on theExo/EndoSelectivity of a Thermal Double Cycloaddition of Fused Pyran-2-ones
• Authors of publication: Kranjc, Kris̆tof; Perdih, Franc; Koc̆evar, Marijan
• Journal of publication: The Journal of Organic Chemistry
• Year of publication: 2009
• Journal volume: 74
• Journal issue: 16
• Pages of publication: 6303 - 6306
• a: 11.5444 ± 0.0002 Å
• b: 9.1904 ± 0.0002 Å
• c: 25.0286 ± 0.0005 Å
• α: 90°
• β: 95.469 ± 0.001°
• γ: 90°
• Cell volume: 2643.39 ± 0.09 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0843
• Residual factor for significantly intense reflections: 0.0492
• Weighted residual factors for significantly intense reflections: 0.1139
• Weighted residual factors for all reflections included in the refinement: 0.1324
• Goodness-of-fit parameter for all reflections included in the refinement: 1.034
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No