Information card for entry 1564831

Structure parameters

• Formula: C54 H74 N2 O2
• Calculated formula: C54 H74 N2 O2
• SMILES: O1c2c(cc(cc2N(c2c(cccc2C(C)C)C(C)C)/C1=C1\Oc2c(cc(cc2N1c1c(cccc1C(C)C)C(C)C)C(C)(C)C)C(C)(C)C)C(C)(C)C)C(C)(C)C
• Title of publication: Deprotonation of Benzoxazolium Salt: Trapping of a Radical-Cation Intermediate
• Authors of publication: Klementyeva, S.V.; Abramov, P.A.; Somov, N.V.; Dudkina, Yu.B.; Budnikova, Yu.H.; sky, A.I.
• Journal of publication: Organic Letters
• Year of publication: 2019
• Journal volume: 21
• Journal issue: 4
• Pages of publication: 946 - 950
• a: 10.7071 ± 0.0007 Å
• b: 19.5593 ± 0.0008 Å
• c: 22.8987 ± 0.0011 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 4795.5 ± 0.4 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 4
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.1822
• Residual factor for significantly intense reflections: 0.0711
• Weighted residual factors for significantly intense reflections: 0.1016
• Weighted residual factors for all reflections included in the refinement: 0.1332
• Goodness-of-fit parameter for all reflections included in the refinement: 0.803
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No