Information card for entry 7060400

Structure parameters

• Formula: C38 H30 F N3 O3
• Calculated formula: C38 H30 F N3 O3
• SMILES: c1ccccc1CN1C(=O)[C@@]2(c3cc(ccc13)F)[C@H](C(=O)c1ccc(cc1)OC)C(Cc1ccccc1)=NN2c1ccccc1.c1ccccc1CN1C(=O)[C@]2(c3cc(ccc13)F)[C@@H](C(=O)c1ccc(cc1)OC)C(Cc1ccccc1)=NN2c1ccccc1
• 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: 10.6264 ± 0.0009 Å
• b: 14.8156 ± 0.0015 Å
• c: 19.576 ± 0.0019 Å
• α: 90°
• β: 99.66 ± 0.003°
• γ: 90°
• Cell volume: 3038.3 ± 0.5 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: 0.1664
• Residual factor for significantly intense reflections: 0.0729
• Weighted residual factors for significantly intense reflections: 0.1457
• Weighted residual factors for all reflections included in the refinement: 0.183
• Goodness-of-fit parameter for all reflections included in the refinement: 1.012
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No