Information card for entry 7130431

Structure parameters

• Formula: C27 H19 Br N3 O4
• Calculated formula: C28 H19 Br N2 O4
• SMILES: Brc1ccc(C(=O)C2=C[C@@]3(C(=C2)C(=O)OC)C(=NN(c2ccccc2)C3=O)c2ccccc2)cc1
• Title of publication: Asymmetric [3 + 2] spiroannulation of pyrazolone-derived Morita–Baylis–Hillman carbonates with alkynyl ketones: facile access to spiro[cyclopentadiene-pyrazolone] scaffolds
• Authors of publication: Wang, Baomin; Wei, Xingfu; Huang, Yue; Wang, Wenyao; Wei, Shiqiang; Qu, Jingping
• Journal of publication: Chemical Communications
• Year of publication: 2022
• a: 9.508 ± 0.0005 Å
• b: 12.3736 ± 0.0006 Å
• c: 20.7192 ± 0.0011 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2437.6 ± 0.2 ų
• Cell temperature: 295 K
• Ambient diffraction temperature: 295 K
• Number of distinct elements: 5
• 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: 0.0963
• Residual factor for significantly intense reflections: 0.0581
• Weighted residual factors for significantly intense reflections: 0.1227
• Weighted residual factors for all reflections included in the refinement: 0.1405
• Goodness-of-fit parameter for all reflections included in the refinement: 1.096
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No