Information card for entry 4023253

Structure parameters

• Formula: C18 H23 N O3
• Calculated formula: C18 H23 N O3
• SMILES: c1ccccc1NC(=O)[C@@H](CC=C)[C@@H](CC)C(=O)OCC=C.c1ccccc1NC(=O)[C@H](CC=C)[C@H](CC)C(=O)OCC=C
• Title of publication: Conjugate Addition/Ireland-Claisen Rearrangements of Allyl Fumarates: Simple Access to Terminally Differentiated Succinates
• Authors of publication: Cory C. Bausch; Jeffrey S. Johnson
• Journal of publication: Journal of Organic Chemistry
• Year of publication: 2008
• Journal volume: 73
• Pages of publication: 1575 - 1577
• a: 8.1593 ± 0.0014 Å
• b: 22.806 ± 0.003 Å
• c: 9.8664 ± 0.0014 Å
• α: 90°
• β: 103.173 ± 0.012°
• γ: 90°
• Cell volume: 1787.6 ± 0.5 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 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: 0.1537
• Residual factor for significantly intense reflections: 0.0715
• Weighted residual factors for significantly intense reflections: 0.1973
• Weighted residual factors for all reflections included in the refinement: 0.2658
• Goodness-of-fit parameter for all reflections included in the refinement: 1.004
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No