Information card for entry 7061966

Structure parameters

• Formula: C25 H17 Br2 N O3
• Calculated formula: C25 H17 Br2 N O3
• SMILES: Brc1ccc(cc1)C(=O)[C@H]1[C@H](C(=O)c2ccc(Br)cc2)C21c1ccccc1N(C2=O)C.Brc1ccc(cc1)C(=O)[C@@H]1[C@@H](C(=O)c2ccc(Br)cc2)C21c1ccccc1N(C2=O)C
• Title of publication: One-pot synthesis of multisubstituted spirocyclopropanes mediated by α-picoline
• Authors of publication: Ma, Huifang; Liang, Jie; Ablajan, Keyume
• Journal of publication: New Journal of Chemistry
• Year of publication: 2022
• Journal volume: 46
• Journal issue: 41
• Pages of publication: 19857 - 19862
• a: 7.0127 ± 0.0004 Å
• b: 10.5218 ± 0.0006 Å
• c: 14.9131 ± 0.0008 Å
• α: 78.549 ± 0.005°
• β: 83.673 ± 0.005°
• γ: 76.958 ± 0.005°
• Cell volume: 1048.19 ± 0.11 ų
• Cell temperature: 100 ± 0.1 K
• Ambient diffraction temperature: 100 ± 0.1 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: 0.0383
• Residual factor for significantly intense reflections: 0.0317
• Weighted residual factors for significantly intense reflections: 0.0674
• Weighted residual factors for all reflections included in the refinement: 0.0705
• Goodness-of-fit parameter for all reflections included in the refinement: 1.039
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No