Information card for entry 1513998

Structure parameters

• Formula: C29 H28 N2 O2
• Calculated formula: C29 H28 N2 O2
• SMILES: O1N=C([C@@H]2C(=C3C4CC5CC(CC3C5)C4)[C@@H]3ON=C([C@@H]3[C@H]12)c1ccccc1)c1ccccc1.O1N=C([C@H]2C(=C3C4CC5CC(CC3C5)C4)[C@H]3ON=C([C@H]3[C@@H]12)c1ccccc1)c1ccccc1
• Title of publication: Regioselectivity in the 1,3-dipolar cycloaddition of adamantylidenefulvene and its modification by inclusion in cyclodextrins' solutions
• Authors of publication: Jean-Ho Chu; Wan-Sheung Li; Ito Chao; Gene-Hsiang Lee; Wen-Sheng Chung
• Journal of publication: Tetrahedron
• Year of publication: 2006
• Journal volume: 62
• Journal issue: 31
• Pages of publication: 7380 - 7389
• a: 11.384 ± 0.002 Å
• b: 17.894 ± 0.003 Å
• c: 11.099 ± 0.002 Å
• α: 90°
• β: 97.291 ± 0.014°
• γ: 90°
• Cell volume: 2242.6 ± 0.7 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: 0.0685
• Residual factor for significantly intense reflections: 0.0422
• Weighted residual factors for all reflections: 0.1198
• Weighted residual factors for significantly intense reflections: 0.1113
• Goodness-of-fit parameter for all reflections: 1.099
• Goodness-of-fit parameter for significantly intense reflections: 1.241
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No