Information card for entry 1502346

Structure parameters

• Formula: C21 H24 N2 O2
• Calculated formula: C21 H24 N2 O2
• SMILES: O(C(=O)[C@]12C[C@@H]3CC(=C\C)/[C@H]1N(CCc1c4ccccc4[nH]c21)C3)C
• Title of publication: On the elucidation of the mechanism of Vinca alkaloid fluorination in superacidic medium.
• Authors of publication: Giovanelli, Emerson; Leroux, Sébastien; Moisan, Lionel; Carreyre, Hélène; Thuéry, Pierre; Buisson, David-Alexandre; Meddour, Abdelkrim; Coustard, Jean-Marie; Thibaudeau, Sébastien; Rousseau, Bernard; Nicolas, Marc; Hellier, Paul; Doris, Eric
• Journal of publication: Organic letters
• Year of publication: 2011
• Journal volume: 13
• Journal issue: 15
• Pages of publication: 4116 - 4119
• a: 9.1072 ± 0.0003 Å
• b: 9.1072 ± 0.0003 Å
• c: 42.969 ± 0.003 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 3563.9 ± 0.3 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 4
• Space group number: 92
• Hermann-Mauguin space group symbol: P 41 21 2
• Hall space group symbol: P 4abw 2nw
• Residual factor for all reflections: 0.0605
• Residual factor for significantly intense reflections: 0.0442
• Weighted residual factors for significantly intense reflections: 0.098
• Weighted residual factors for all reflections included in the refinement: 0.1054
• Goodness-of-fit parameter for all reflections included in the refinement: 1.074
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No