Information card for entry 1547399

Structure parameters

• Formula: C23 H18 Br N O3
• Calculated formula: C23 H18 Br N O3
• SMILES: Brc1ccc(C2=CC=C3[C@@]4(C(=O)N(c5ccccc5)C3=O)[C@@]2(CCC4)O)cc1.Brc1ccc(C2=CC=C3[C@]4(C(=O)N(c5ccccc5)C3=O)[C@]2(CCC4)O)cc1
• Title of publication: Construction of Complex 1,3-Cyclohexadienes via Phosphine-Catalyzed (4 + 2) Annulations of δ-Acetoxy Allenoates and Ketones.
• Authors of publication: Zhang, Yuwen; Tong, Xiaofeng
• Journal of publication: Organic letters
• Year of publication: 2017
• Journal volume: 19
• Journal issue: 19
• Pages of publication: 5462 - 5465
• a: 11.626 ± 0.005 Å
• b: 13.194 ± 0.005 Å
• c: 13.907 ± 0.005 Å
• α: 107.517 ± 0.013°
• β: 91.291 ± 0.013°
• γ: 105.046 ± 0.013°
• Cell volume: 1952.8 ± 1.3 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.1159
• Residual factor for significantly intense reflections: 0.0689
• Weighted residual factors for significantly intense reflections: 0.1922
• Weighted residual factors for all reflections included in the refinement: 0.2358
• Goodness-of-fit parameter for all reflections included in the refinement: 1.046
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No