Information card for entry 2004071

Structure parameters

• Chemical name: endo-5-methyl-exo-6-phenylseleno-endo-tricyclo[5.2.1.0^2,6^]deca-8-en-3-one
• Formula: C17 H18 O Se
• Calculated formula: C17 H18 O Se
• SMILES: [Se]([C@@]12[C@H]([C@H]3C=C[C@@H]2C3)C(=O)C[C@@H]1C)c1ccccc1.[Se]([C@]12[C@@H]([C@@H]3C=C[C@H]2C3)C(=O)C[C@H]1C)c1ccccc1
• Title of publication: <i>endo</i>-5-Methyl-<i>exo</i>-6-phenylseleno-<i>endo</i>-tricyclo[5.2.1.0^2,6^]dec-8-en-3-one
• Authors of publication: Moers, F. G.; Smits, J. M. M.; Beurskens, P. T.; Zhu, J.; Klunder, A. J. H.
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 1995
• Journal volume: 51
• Journal issue: 11
• Pages of publication: 2335 - 2338
• a: 16.4845 ± 0.0007 Å
• b: 8.0579 ± 0.0004 Å
• c: 21.8436 ± 0.0013 Å
• α: 90°
• β: 98.812 ± 0.005°
• γ: 90°
• Cell volume: 2867.2 ± 0.3 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/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.1784
• Residual factor for significantly intense reflections: 0.0584
• Weighted residual factors for all reflections: 0.0928
• Weighted residual factors for significantly intense reflections: 0.0685
• Goodness-of-fit parameter for all reflections: 1.101
• Goodness-of-fit parameter for significantly intense reflections: 1.293
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No