Information card for entry 1534117

Structure parameters

• Formula: C21 H19 F3 N4 O2
• Calculated formula: C21 H19 F3 N4 O2
• SMILES: FC(F)(F)[C@@H]1N=NN(c2ccc3c4ccccc4Cc3c2)[C@H]1C(=O)OCC.N#CC.FC(F)(F)[C@H]1N=NN(c2ccc3c4ccccc4Cc3c2)[C@@H]1C(=O)OCC.N#CC
• Title of publication: Stereospecific Synthesis of Substituted Aziridines by a Crystal-to-Crystal Photodenitrogenation of Δ(2)-1,2,3-Triazolines.
• Authors of publication: Chung, Tim S.; Lopez, Steven A.; Houk, K. N.; Garcia-Garibay, Miguel A
• Journal of publication: Organic letters
• Year of publication: 2015
• Journal volume: 17
• Journal issue: 18
• Pages of publication: 4568 - 4571
• a: 22.1268 ± 0.0006 Å
• b: 5.3611 ± 0.0001 Å
• c: 16.7753 ± 0.0004 Å
• α: 90°
• β: 101.52 ± 0.0009°
• γ: 90°
• Cell volume: 1949.86 ± 0.08 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 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: 0.0385
• Residual factor for significantly intense reflections: 0.0376
• Weighted residual factors for significantly intense reflections: 0.1011
• Weighted residual factors for all reflections included in the refinement: 0.1023
• Goodness-of-fit parameter for all reflections included in the refinement: 1.027
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No