Information card for entry 1505607

Structure parameters

• Formula: C23 H24 N2 O5
• Calculated formula: C23 H24 N2 O5
• SMILES: O=C1N(C(=O)[C@H]2CC3=C(C[C@@H]4C(=O)N(C(=O)[C@@H]4[C@@H]3C[C@@H]12)C)c1ccc(OC)cc1)C.O=C1N(C(=O)[C@@H]2CC3=C(C[C@H]4C(=O)N(C(=O)[C@H]4[C@H]3C[C@H]12)C)c1ccc(OC)cc1)C
• Title of publication: Cross-coupling for cross-conjugation: practical synthesis and Diels-Alder reactions of [3]dendralenes.
• Authors of publication: Bradford, Tanya A.; Payne, Alan D.; Willis, Anthony C.; Paddon-Row, Michael N; Sherburn, Michael S.
• Journal of publication: Organic letters
• Year of publication: 2007
• Journal volume: 9
• Journal issue: 23
• Pages of publication: 4861 - 4864
• a: 10.381 ± 0.0002 Å
• b: 17.5494 ± 0.0004 Å
• c: 11.4583 ± 0.0002 Å
• α: 90°
• β: 108.5 ± 0.0011°
• γ: 90°
• Cell volume: 1979.61 ± 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/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.059
• Residual factor for significantly intense reflections: 0.0342
• Weighted residual factors for all reflections: 0.054
• Weighted residual factors for significantly intense reflections: 0.0411
• Weighted residual factors for all reflections included in the refinement: 0.0411
• Goodness-of-fit parameter for all reflections included in the refinement: 1.1404
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No