Information card for entry 1502055

Structure parameters

• Formula: C15 H18 N2 O4
• Calculated formula: C15 H18 N2 O4
• SMILES: c1ccccc1/C=C/1CN(N1C(=O)OCC)C(=O)OCC
• Title of publication: Synthesis and functionalization of 3-alkylidene-1,2-diazetidines using transition metal catalysis.
• Authors of publication: Brown, Michael J.; Clarkson, Guy J.; Inglis, Graham G.; Shipman, Michael
• Journal of publication: Organic letters
• Year of publication: 2011
• Journal volume: 13
• Journal issue: 7
• Pages of publication: 1686 - 1689
• a: 11.5971 ± 0.0003 Å
• b: 17.5177 ± 0.0005 Å
• c: 7.3754 ± 0.0002 Å
• α: 90°
• β: 102.439 ± 0.003°
• γ: 90°
• Cell volume: 1463.17 ± 0.07 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0531
• Residual factor for significantly intense reflections: 0.0405
• Weighted residual factors for significantly intense reflections: 0.1008
• Weighted residual factors for all reflections included in the refinement: 0.1047
• Goodness-of-fit parameter for all reflections included in the refinement: 1.094
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No