Information card for entry 4031884

Structure parameters

• Formula: C24 H29 N3 O7
• Calculated formula: C24 H27 N3 O7
• SMILES: O=C1N(C)C(=O)[C@H]2[C@@H]1[C@H](C1=C3[C@H]([C@@H]4[C@H]([C@H]1C2)C(=O)N(C)C4=O)C[C@@H]1[C@H](C3)C(=O)N(C1=O)C)C.O
• 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: 7.6862 ± 0.0003 Å
• b: 10.4995 ± 0.0004 Å
• c: 28.4514 ± 0.0011 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2296.06 ± 0.15 ų
• Cell temperature: 200 K
• Ambient diffraction temperature: 200 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: 0.0812
• Residual factor for significantly intense reflections: 0.0582
• Weighted residual factors for all reflections: 0.1576
• Weighted residual factors for significantly intense reflections: 0.1499
• Weighted residual factors for all reflections included in the refinement: 0.1576
• Goodness-of-fit parameter for all reflections included in the refinement: 0.9925
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No