Information card for entry 7061474

Structure parameters

• Formula: C27 H25 N O3
• Calculated formula: C27 H25 N O3
• SMILES: O(C(=O)[C@@]1(N(C(=O)[C@@H]1C(=C)c1ccccc1)c1c(cccc1C)C)c1ccccc1)C.O(C(=O)[C@]1(N(C(=O)[C@H]1C(=C)c1ccccc1)c1c(cccc1C)C)c1ccccc1)C
• Title of publication: Diastereoselective formation of β-lactams via a three-component reaction
• Authors of publication: Shao, Ying; Tian, Shijie; Zhu, Jie; Tang, Shengbiao; Sun, Jiangtao
• Journal of publication: New Journal of Chemistry
• Year of publication: 2022
• Journal volume: 46
• Journal issue: 21
• Pages of publication: 9989 - 9993
• a: 9.8643 ± 0.0012 Å
• b: 10.2577 ± 0.0012 Å
• c: 12.3234 ± 0.0015 Å
• α: 68.513 ± 0.004°
• β: 77.801 ± 0.004°
• γ: 72.568 ± 0.004°
• Cell volume: 1099.7 ± 0.2 ų
• Cell temperature: 193 K
• Ambient diffraction temperature: 193 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: 0.1253
• Residual factor for significantly intense reflections: 0.0641
• Weighted residual factors for significantly intense reflections: 0.1247
• Weighted residual factors for all reflections included in the refinement: 0.1505
• Goodness-of-fit parameter for all reflections included in the refinement: 1.015
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No