Information card for entry 7158594

Structure parameters

• Formula: C16 H14 F3 N3 O
• Calculated formula: C16 H14 F3 N3 O
• SMILES: FC(F)(F)[C@H]1N(c2ncccn2)c2c([C@@]31OCCC3)cccc2.FC(F)(F)[C@@H]1N(c2c([C@]31OCCC3)cccc2)c1ncccn1
• Title of publication: The eco-friendly electrosynthesis of trifluoromethylated spirocyclic indolines and their anticancer activity.
• Authors of publication: Lan, Jianyong; Li, Shaoyun; Lin, Kejun; Zhou, Peng; Chen, Weili; Gao, Liqian; Zhu, Tingshun
• Journal of publication: Organic & biomolecular chemistry
• Year of publication: 2022
• Journal volume: 20
• Journal issue: 17
• Pages of publication: 3475 - 3479
• a: 8.1282 ± 0.0003 Å
• b: 13.2665 ± 0.0006 Å
• c: 14.8538 ± 0.0008 Å
• α: 111.379 ± 0.005°
• β: 101.712 ± 0.004°
• γ: 94.591 ± 0.003°
• Cell volume: 1439.47 ± 0.13 ų
• Cell temperature: 149.99 ± 0.1 K
• Ambient diffraction temperature: 149.99 ± 0.1 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0624
• Residual factor for significantly intense reflections: 0.05
• Weighted residual factors for significantly intense reflections: 0.1358
• Weighted residual factors for all reflections included in the refinement: 0.1493
• Goodness-of-fit parameter for all reflections included in the refinement: 1.051
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No