Information card for entry 4025441

Structure parameters

• Formula: C21 H19 N O4
• Calculated formula: C21 H19 N O4
• SMILES: C1(=O)N([C@H](CO1)c1ccccc1)C(=O)[C@@]1(C(=C1)COC)c1ccccc1
• Title of publication: Stereospecific Synthesis of Alkylidenecyclopropanes via Sequential Cyclopropene Carbomagnesation/1,3-Carbon Shift
• Authors of publication: Xiaocong Xie; Zhe Yang; Joseph M. Fox
• Journal of publication: Journal of Organic Chemistry
• Year of publication: 2010
• Journal volume: 75
• Pages of publication: 3847 - 3850
• a: 10.162 ± 0.002 Å
• b: 11.882 ± 0.003 Å
• c: 15.104 ± 0.005 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1823.7 ± 0.8 ų
• Cell temperature: 298 ± 2 K
• Ambient diffraction temperature: 298 ± 2 K
• Number of distinct elements: 4
• 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: 0.1116
• Residual factor for significantly intense reflections: 0.0496
• Weighted residual factors for significantly intense reflections: 0.0831
• Weighted residual factors for all reflections included in the refinement: 0.1002
• Goodness-of-fit parameter for all reflections included in the refinement: 1.021
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No