Information card for entry 2013932

Structure parameters

• Common name: cis-endo-threo-norbormide
• 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
• Formula: C33 H25 N3 O3
• Calculated formula: C33 H25 N3 O3
• SMILES: [C@H]12[C@H]3[C@@H]([C@H](C(=C1)[C@](O)(c1ncccc1)c1ccccc1)/C2=C(\c1ncccc1)c1ccccc1)C(=O)NC3=O.[C@@H]12[C@@H]3[C@H]([C@@H](C(=C1)[C@@](O)(c1ncccc1)c1ccccc1)/C2=C(\c1ncccc1)c1ccccc1)C(=O)NC3=O
• 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: 15.433 ± 0.004 Å
• b: 11.437 ± 0.003 Å
• c: 17.048 ± 0.005 Å
• α: 90°
• β: 115.427 ± 0.003°
• γ: 90°
• Cell volume: 2717.6 ± 1.3 ų
• Cell temperature: 163 ± 2 K
• Ambient diffraction temperature: 163 ± 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: 0.0841
• Residual factor for significantly intense reflections: 0.0411
• Weighted residual factors for significantly intense reflections: 0.083
• Weighted residual factors for all reflections included in the refinement: 0.102
• Goodness-of-fit parameter for all reflections included in the refinement: 1.075
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes