Information card for entry 1554377

Structure parameters

• Formula: C36 H34 N O6
• Calculated formula: C36 H34 N O6
• SMILES: O=C1N(c2c([C@]31[C@H](C(=O)c1ccccc1)CC(=C1c4c([C@@H]([C@@H]31)/C=C/C(=O)OCC)cccc4)C)cc(OC)cc2)COC
• Title of publication: Asymmetric Diels–Alder cycloadditions of benzofulvene-based 2,4-dienals via trienamine activation
• Authors of publication: Yue, Jing-Fei; Ran, Guang-Yao; Yang, Xing-Xing; Du, Wei; Chen, Ying-Chun
• Journal of publication: Organic Chemistry Frontiers
• Year of publication: 2018
• Journal volume: 5
• Journal issue: 18
• Pages of publication: 2676
• a: 11.0672 ± 0.0002 Å
• b: 24.0508 ± 0.0005 Å
• c: 11.3892 ± 0.0002 Å
• α: 90°
• β: 91.3083 ± 0.0019°
• γ: 90°
• Cell volume: 3030.73 ± 0.1 ų
• Cell temperature: 296.31 ± 0.1 K
• Ambient diffraction temperature: 296.31 ± 0.1 K
• Number of distinct elements: 4
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.0565
• Residual factor for significantly intense reflections: 0.0538
• Weighted residual factors for significantly intense reflections: 0.14
• Weighted residual factors for all reflections included in the refinement: 0.145
• Goodness-of-fit parameter for all reflections included in the refinement: 1.02
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No