Information card for entry 7061727

Structure parameters

• Formula: C30 H23 Cl N2 O5
• Calculated formula: C30 H23 Cl N2 O5
• SMILES: c1cc(ccc1[C@@H]1[C@@H](C(=O)c2ccccc2O/C=C/C(=O)OC)[C@@]2(c3ccccc3)C[C@]1(C#N)C(O2)=N)Cl.c1cc(ccc1[C@H]1[C@H](C(=O)c2ccccc2O/C=C/C(=O)OC)[C@]2(c3ccccc3)C[C@@]1(C#N)C(O2)=N)Cl
• 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: 7.9046 ± 0.0004 Å
• b: 24.3443 ± 0.0012 Å
• c: 13.5076 ± 0.0008 Å
• α: 90°
• β: 92.1513 ± 0.0018°
• γ: 90°
• Cell volume: 2597.5 ± 0.2 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 5
• 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: 0.1225
• Residual factor for significantly intense reflections: 0.0597
• Weighted residual factors for significantly intense reflections: 0.1254
• Weighted residual factors for all reflections included in the refinement: 0.1513
• Goodness-of-fit parameter for all reflections included in the refinement: 1.023
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No