Information card for entry 1534118

Structure parameters

• Formula: C20 H18 F3 N3 O2
• Calculated formula: C20 H18 F3 N3 O2
• SMILES: FC(F)(F)[C@@]1(N=NN(c2ccc3c4ccccc4Cc3c2)[C@H]1C(=O)OCC)C.FC(F)(F)[C@]1(N=NN(c2ccc3c4ccccc4Cc3c2)[C@@H]1C(=O)OCC)C
• 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: 16.6564 ± 0.0006 Å
• b: 5.4719 ± 0.0002 Å
• c: 39.3699 ± 0.0015 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 3588.3 ± 0.2 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 5
• Space group number: 29
• Hermann-Mauguin space group symbol: P c a 21
• Hall space group symbol: P 2c -2ac
• Residual factor for all reflections: 0.0867
• Residual factor for significantly intense reflections: 0.0719
• Weighted residual factors for significantly intense reflections: 0.1785
• Weighted residual factors for all reflections included in the refinement: 0.1912
• Goodness-of-fit parameter for all reflections included in the refinement: 1.039
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No