Information card for entry 7204445

Structure parameters

• Formula: C18 H15 F2 N O2
• Calculated formula: C18 H15 F2 N O2
• SMILES: FC1(F)N([C@@H]2O[C@]1(Oc1ccccc21)C(=C)C)c1ccccc1.FC1(F)N([C@H]2O[C@@]1(Oc1ccccc21)C(=C)C)c1ccccc1
• Title of publication: Unprecedented 1,3-dipolar cycloaddition of azomethine ylides to ester carbonyl
• Authors of publication: Novikov, Mikhail S.; Voznyi, Igor V.; Khlebnikov, Alexander F.; Kopf, Jürgen; Kostikov, Rafael R.
• Journal of publication: Journal of the Chemical Society, Perkin Transactions 1
• Year of publication: 2002
• Journal issue: 14
• Pages of publication: 1628
• a: 12.0236 ± 0.0005 Å
• b: 6.5832 ± 0.0004 Å
• c: 18.8618 ± 0.0008 Å
• α: 90°
• β: 99.721 ± 0.003°
• γ: 90°
• Cell volume: 1471.55 ± 0.13 ų
• Cell temperature: 153 ± 2 K
• Ambient diffraction temperature: 153 ± 2 K
• Number of distinct elements: 5
• 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: 0.0448
• Residual factor for significantly intense reflections: 0.0395
• Weighted residual factors for significantly intense reflections: 0.1051
• Weighted residual factors for all reflections included in the refinement: 0.1083
• Goodness-of-fit parameter for all reflections included in the refinement: 1.077
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No