Information card for entry 7060404

Structure parameters

• Formula: C38 H31 N3 O2
• Calculated formula: C38 H31 N3 O2
• SMILES: c1ccccc1N1[C@]2(C(=O)N(Cc3ccccc3)c3c2cccc3)[C@H](C(Cc2ccccc2)=N1)C(=O)c1ccc(C)cc1.c1ccccc1N1[C@@]2(C(=O)N(Cc3ccccc3)c3c2cccc3)[C@@H](C(Cc2ccccc2)=N1)C(=O)c1ccc(C)cc1
• Title of publication: Molecular diversity of TEMPO-mediated cycloaddition of ketohydrazones and 3-phenacylideneoxindoles
• Authors of publication: Ye, Rong; Sun, Jing; Han, Ying; Yan, Chao-Guo
• Journal of publication: New Journal of Chemistry
• Year of publication: 2021
• Journal volume: 45
• Journal issue: 11
• Pages of publication: 5075 - 5080
• a: 14.2446 ± 0.001 Å
• b: 9.5821 ± 0.0006 Å
• c: 22.2848 ± 0.0012 Å
• α: 90°
• β: 90.518 ± 0.002°
• γ: 90°
• Cell volume: 3041.6 ± 0.3 ų
• Cell temperature: 273 ± 2 K
• Ambient diffraction temperature: 273 ± 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: 0.0963
• Residual factor for significantly intense reflections: 0.0514
• Weighted residual factors for significantly intense reflections: 0.1073
• Weighted residual factors for all reflections included in the refinement: 0.1268
• Goodness-of-fit parameter for all reflections included in the refinement: 1.035
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No