Information card for entry 7061724

Structure parameters

• Formula: C26 H18 Br Cl N2 O3
• Calculated formula: C26 H18 Br Cl N2 O3
• SMILES: Brc1ccc(cc1)C1=C(C(=O)c2ccccc2O)[C@H](c2ccccc2Cl)[C@@](C1)(C(=O)N)C#N.Brc1ccc(cc1)C1=C(C(=O)c2ccccc2O)[C@@H](c2ccccc2Cl)[C@](C1)(C(=O)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: 10.3893 ± 0.0006 Å
• b: 10.7399 ± 0.0006 Å
• c: 10.9483 ± 0.0006 Å
• α: 86.555 ± 0.002°
• β: 73.723 ± 0.002°
• γ: 73.066 ± 0.002°
• Cell volume: 1121.49 ± 0.11 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 6
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.04
• Residual factor for significantly intense reflections: 0.0304
• Weighted residual factors for significantly intense reflections: 0.068
• Weighted residual factors for all reflections included in the refinement: 0.0719
• Goodness-of-fit parameter for all reflections included in the refinement: 1.033
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No