Information card for entry 7155572

Structure parameters

• Formula: C21 H17 Br N2 O3
• Calculated formula: C21 H17 Br N2 O3
• SMILES: Brc1ccc(C2=C(C#N)[C@H]3[C@@H](C(=C\C(=O)OCC)\O2)Cn2c3ccc2)cc1.Brc1ccc(C2=C(C#N)[C@@H]3[C@H](C(=C\C(=O)OCC)\O2)Cn2c3ccc2)cc1
• Title of publication: Polycycle Construction via DMAP-Catalysed Tandem Addition-(4+2) Annulation Sequence of δ-Acetoxy Allenoate
• Authors of publication: Ni, Chunjie; Yuan, Yuejie; Zhang, Yuwen; Chen, Jiangfei; Wang, Dong; Tong, Xiaofeng
• Journal of publication: Org. Biomol. Chem.
• Year of publication: 2017
• a: 12.869 ± 0.002 Å
• b: 14.38 ± 0.003 Å
• c: 10.957 ± 0.002 Å
• α: 90°
• β: 108.813 ± 0.004°
• γ: 90°
• Cell volume: 1919.3 ± 0.6 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 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: 0.0799
• Residual factor for significantly intense reflections: 0.0486
• Weighted residual factors for significantly intense reflections: 0.1308
• Weighted residual factors for all reflections included in the refinement: 0.1561
• Goodness-of-fit parameter for all reflections included in the refinement: 0.963
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No