Information card for entry 7157516

Structure parameters

• Formula: C25 H20 Br N O3
• Calculated formula: C25 H20 Br N O3
• SMILES: Brc1ccc(cc1)[C@@]1(C[C@@]21C(=O)N([C@H]2c1ccccc1)c1ccccc1)C(=O)OC.Brc1ccc(cc1)[C@]1(C[C@]21C(=O)N([C@@H]2c1ccccc1)c1ccccc1)C(=O)OC
• Title of publication: P(NMe₂)₃ mediated cyclopropanation of α-methylene-β-lactams for rapid syntheses of spirocyclopropyl β-lactams.
• Authors of publication: Luo, Si-Qin; Liu, Wei; Ruan, Ban-Feng; Fan, Shi-Lu; Zhu, Hui-Xia; Tao, Wei; Xiao, Hua
• Journal of publication: Organic & biomolecular chemistry
• Year of publication: 2020
• Journal volume: 18
• Journal issue: 24
• Pages of publication: 4599 - 4603
• a: 9.6348 ± 0.0005 Å
• b: 10.2842 ± 0.0005 Å
• c: 11.504 ± 0.0005 Å
• α: 103.149 ± 0.004°
• β: 104.108 ± 0.004°
• γ: 94.618 ± 0.004°
• Cell volume: 1065.31 ± 0.09 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 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: 0.0409
• Residual factor for significantly intense reflections: 0.0377
• Weighted residual factors for significantly intense reflections: 0.0926
• Weighted residual factors for all reflections included in the refinement: 0.0952
• Goodness-of-fit parameter for all reflections included in the refinement: 1.032
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No