Information card for entry 7061965

Structure parameters

• Formula: C25 H18 Cl N3 O4
• Calculated formula: C25 H18 Cl N3 O4
• SMILES: Clc1c(N2N=C([C@@]3(C2=O)[C@@H](C(=O)c2ccccc2)[C@@H]3c2c(N(=O)=O)cccc2)C)cccc1.Clc1c(N2N=C([C@]3(C2=O)[C@H](C(=O)c2ccccc2)[C@H]3c2c(N(=O)=O)cccc2)C)cccc1
• 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: 7.5127 ± 0.0004 Å
• b: 9.5403 ± 0.0005 Å
• c: 14.8625 ± 0.0007 Å
• α: 95.201 ± 0.004°
• β: 95.657 ± 0.004°
• γ: 92.809 ± 0.004°
• Cell volume: 1053.89 ± 0.09 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: 0.06
• Residual factor for significantly intense reflections: 0.0457
• Weighted residual factors for significantly intense reflections: 0.093
• Weighted residual factors for all reflections included in the refinement: 0.1024
• Goodness-of-fit parameter for all reflections included in the refinement: 1.024
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No