Information card for entry 7061728

Structure parameters

• Formula: C29 H24 N2 O5
• Calculated formula: C29 H24 N2 O5
• SMILES: CC(=O)Oc1ccccc1C(=O)[C@H]1[C@H](c2ccc(cc2)OC)[C@]2(C[C@]1(c1ccccc1)OC2=N)C#N.CC(=O)Oc1ccccc1C(=O)[C@@H]1[C@@H](c2ccc(cc2)OC)[C@@]2(C[C@@]1(c1ccccc1)OC2=N)C#N
• Title of publication: Selective synthesis of multifunctionalized cyclopent-3-ene-1-carboxamides and 2-oxabicyclo[2.2.1]heptane derivatives
• Authors of publication: Zheng, Hui; Han, Ying; Xu, Feng-Shun; Sun, Jing; Yan, Chao-Guo
• Journal of publication: New Journal of Chemistry
• Year of publication: 2022
• Journal volume: 46
• Journal issue: 36
• Pages of publication: 17161 - 17166
• a: 6.2047 ± 0.0006 Å
• b: 13.6403 ± 0.0012 Å
• c: 15.2468 ± 0.0014 Å
• α: 70.7 ± 0.003°
• β: 78.711 ± 0.003°
• γ: 86.565 ± 0.003°
• Cell volume: 1194.3 ± 0.19 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 4
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0606
• Residual factor for significantly intense reflections: 0.0405
• Weighted residual factors for significantly intense reflections: 0.0923
• Weighted residual factors for all reflections included in the refinement: 0.1027
• Goodness-of-fit parameter for all reflections included in the refinement: 1.018
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No