Information card for entry 4103066

Structure parameters

• Chemical name: 3-hydroxy-2-phenyl-2,3,3a,4,7,7a-hexahydro-1H-4,7-methanoisoindol-1-one
• Formula: C15 H15 N O2
• Calculated formula: C15 H15 N O2
• SMILES: O=C1N([C@@H](O)[C@H]2[C@@H]1[C@H]1C=C[C@@H]2C1)c1ccccc1
• Title of publication: Desymmetrization of meso-Cyclic Imides via Enantioselective Monohydrogenation
• Authors of publication: Satoshi Takebayashi; Jeremy M. John; Steven H. Bergens
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2010
• Journal volume: 132
• Pages of publication: 12832 - 12834
• a: 6.1618 ± 0.0007 Å
• b: 12.7291 ± 0.0014 Å
• c: 15.3398 ± 0.0017 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1203.2 ± 0.2 ų
• Cell temperature: 193 ± 2 K
• Ambient diffraction temperature: 193 ± 2 K
• Number of distinct elements: 4
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.0411
• Residual factor for significantly intense reflections: 0.0358
• Weighted residual factors for significantly intense reflections: 0.083
• Weighted residual factors for all reflections included in the refinement: 0.0866
• Goodness-of-fit parameter for all reflections included in the refinement: 1.062
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No