Information card for entry 4022203

Structure parameters

• Formula: C25 H33 N3 O4
• Calculated formula: C25 H33 N3 O4
• SMILES: O1C(=NC(C1)(C)C)[C@H]1[C@@H](C1([C@H](O)c1ccccc1)C1=NC(CO1)(C)C)C1=NC(CO1)(C)C.O1C(=NC(C1)(C)C)[C@@H]1[C@H](C1([C@@H](O)c1ccccc1)C1=NC(CO1)(C)C)C1=NC(CO1)(C)C
• Title of publication: Metalation of 2-Chloromethyl-2-oxazolines: Synthesis of 1,2,3-Tris(oxazolinyl)cyclopropanes and Derivatives
• Authors of publication: Vito Capriati; Saverio Florio; Renzo Luisi; Maria Teresa Rocchetti
• Journal of publication: Journal of Organic Chemistry
• Year of publication: 2002
• Journal volume: 67
• Pages of publication: 759 - 763
• a: 27.852 ± 0.002 Å
• b: 9.5057 ± 0.0004 Å
• c: 23.098 ± 0.002 Å
• α: 90 ± 0.01°
• β: 126.802 ± 0.002°
• γ: 90 ± 0.01°
• Cell volume: 4896.6 ± 0.6 ų
• Cell temperature: 298 K
• Number of distinct elements: 4
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.126
• Residual factor for significantly intense reflections: 0.072
• Weighted residual factors for all reflections: 0.059
• Weighted residual factors for significantly intense reflections: 0.057
• Weighted residual factors for all reflections included in the refinement: 0.057
• Goodness-of-fit parameter for all reflections: 1.848
• Goodness-of-fit parameter for significantly intense reflections: 1.761
• Goodness-of-fit parameter for all reflections included in the refinement: 1.761
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No