Information card for entry 2013933

Structure parameters

• Common name: trans-endo-threo-norbormide ethyl acetate hemi-solvate
• Chemical name: 5-[hydroxy(phenyl)(2-pyridyl)methyl]-8-[phenyl(2-pyridyl)methylene]- 3a,4,7,7a-tetrahydro-4,7-methano-1H-isoindole-1,3(2H)-dione ethyl acetate hemisolvate
• Formula: C35 H29 N3 O4
• Calculated formula: C35 H29 N3 O4
• Title of publication: Two stereoisomers of the rat toxicant norbormide
• Authors of publication: Steel, Peter J.; Brimble, Margaret A.; Hopkins, Brian; Rennison, David
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 2004
• Journal volume: 60
• Journal issue: 5
• Pages of publication: o374 - o376
• a: 17.999 ± 0.003 Å
• b: 12.614 ± 0.002 Å
• c: 13.063 ± 0.002 Å
• α: 90°
• β: 110.834 ± 0.002°
• γ: 90°
• Cell volume: 2771.9 ± 0.8 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 4
• Space group number: 13
• Hermann-Mauguin space group symbol: P 1 2/c 1
• Hall space group symbol: -P 2yc
• Residual factor for all reflections: 0.1853
• Residual factor for significantly intense reflections: 0.0616
• Weighted residual factors for significantly intense reflections: 0.1012
• Weighted residual factors for all reflections included in the refinement: 0.125
• Goodness-of-fit parameter for all reflections included in the refinement: 0.885
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: Yes