Information card for entry 4031881

Structure parameters

• Formula: C19 H22 N2 O4
• Calculated formula: C19 H22 N2 O4
• SMILES: O=C1N(C)C(=O)[C@@H]2[C@H]1[C@H]1C(=C(C2)C=C)[C@@H]([C@H]2[C@@H](C1)C(=O)N(C2=O)C)C.O=C1N(C)C(=O)[C@H]2[C@@H]1[C@@H]1C(=C(C2)C=C)[C@H]([C@@H]2[C@H](C1)C(=O)N(C2=O)C)C
• Title of publication: Synthesis and Diels-Alder Reactivity of Substituted [4]Dendralenes.
• Authors of publication: Saglam, Mehmet F.; Alborzi, Ali R.; Payne, Alan D.; Willis, Anthony C.; Paddon-Row, Michael N; Sherburn, Michael S.
• Journal of publication: The Journal of organic chemistry
• Year of publication: 2016
• Journal volume: 81
• Journal issue: 4
• Pages of publication: 1461 - 1475
• a: 6.8438 ± 0.0002 Å
• b: 9.8978 ± 0.0002 Å
• c: 24.5997 ± 0.0006 Å
• α: 90°
• β: 97.1851 ± 0.001°
• γ: 90°
• Cell volume: 1653.26 ± 0.07 ų
• Cell temperature: 200 K
• Ambient diffraction temperature: 200 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: 0.0815
• Residual factor for significantly intense reflections: 0.0705
• Weighted residual factors for all reflections: 0.2157
• Weighted residual factors for significantly intense reflections: 0.2094
• Weighted residual factors for all reflections included in the refinement: 0.2157
• Goodness-of-fit parameter for all reflections included in the refinement: 0.995
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No