Information card for entry 7133033

Structure parameters

• Formula: C33 H26 N4 O6
• Calculated formula: C33 H26 N4 O6
• SMILES: O1c2c(C(=C3C(=C(C3c3ccc(/C(=N/Nc4c(N(=O)=O)cc(N(=O)=O)cc4)C)cc3)c3ccccc3)C1)OC)cccc2
• Title of publication: Synthesis of benzooxepane-fused cyclobutene derivatives <i>via</i> Pd-catalyzed cascade reactions of haloarenes and diynylic ethers.
• Authors of publication: Zhu, Shugao; Huang, Wenliang; Liu, Shihan; Yu, Rongjing; Ma, Yufeng; Wang, Hong; Zhang, Rui; Liu, Bin; Lan, Yu; Shen, Ruwei
• Journal of publication: Chemical communications (Cambridge, England)
• Year of publication: 2024
• Journal volume: 60
• Journal issue: 44
• Pages of publication: 5707 - 5710
• a: 12.5972 ± 0.0012 Å
• b: 10.0613 ± 0.0008 Å
• c: 21.8687 ± 0.0017 Å
• α: 90°
• β: 90.553 ± 0.007°
• γ: 90°
• Cell volume: 2771.6 ± 0.4 ų
• Cell temperature: 243 ± 0.1 K
• Ambient diffraction temperature: 243 ± 0.1 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: 0.1193
• Residual factor for significantly intense reflections: 0.0608
• Weighted residual factors for significantly intense reflections: 0.1611
• Weighted residual factors for all reflections included in the refinement: 0.1859
• Goodness-of-fit parameter for all reflections included in the refinement: 1.069
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No