Information card for entry 1514000

Structure parameters

• Formula: C26 H31 N O
• Calculated formula: C26 H31 N O
• SMILES: CC(c1ccc(cc1)C1=NO[C@H]2[C@@H]1C=CC2=C1[C@@H]2CC3C[C@H]1CC(C2)C3)(C)C.CC(c1ccc(cc1)C1=NO[C@@H]2[C@H]1C=CC2=C1[C@H]2CC3C[C@@H]1CC(C2)C3)(C)C
• 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: 16.5261 ± 0.0013 Å
• b: 10.5956 ± 0.0009 Å
• c: 11.9249 ± 0.0009 Å
• α: 90°
• β: 92.796 ± 0.002°
• γ: 90°
• Cell volume: 2085.6 ± 0.3 ų
• Cell temperature: 295 ± 2 K
• Ambient diffraction temperature: 295 ± 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: 0.1227
• Residual factor for significantly intense reflections: 0.0862
• Weighted residual factors for significantly intense reflections: 0.2179
• Weighted residual factors for all reflections included in the refinement: 0.2483
• Goodness-of-fit parameter for all reflections included in the refinement: 1.049
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No