Information card for entry 7153130

Structure parameters

• Formula: C22 H18 N2 O5
• Calculated formula: C22 H18 N2 O5
• SMILES: O=C1N(c2ccc(cc2)N(=O)=O)C(=O)[C@H]2[C@@H]1[C@@]1(OC[C@H]2C(=C1)C)c1ccccc1.O=C1N(c2ccc(cc2)N(=O)=O)C(=O)[C@@H]2[C@H]1[C@]1(OC[C@@H]2C(=C1)C)c1ccccc1
• Title of publication: Catalytic cascade hydroalkoxylation/isomerization/[4 + 2] cycloaddition using enyne alcohols as latent dienes or dienophiles.
• Authors of publication: Guo, Rui; Li, Kang-Nan; Gong, Liu-Zhu
• Journal of publication: Organic & biomolecular chemistry
• Year of publication: 2013
• Journal volume: 11
• Journal issue: 39
• Pages of publication: 6707 - 6712
• a: 12.5002 ± 0.0002 Å
• b: 21.1067 ± 0.0003 Å
• c: 7.4487 ± 0.0001 Å
• α: 90°
• β: 105.576 ± 0.002°
• γ: 90°
• Cell volume: 1893.08 ± 0.05 ų
• Cell temperature: 291 ± 2 K
• Ambient diffraction temperature: 291 ± 2 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: 0.0496
• Residual factor for significantly intense reflections: 0.0439
• Weighted residual factors for significantly intense reflections: 0.1238
• Weighted residual factors for all reflections included in the refinement: 0.1295
• Goodness-of-fit parameter for all reflections included in the refinement: 1.036
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No