Information card for entry 4033203

Structure parameters

• Formula: C25 H21 Cl F6 N2 O4
• Calculated formula: C25 H21 Cl F6 N2 O4
• SMILES: Clc1ccc(N2[C@H]3[C@@](C(=O)OCC)([C@H]3C(=N[C@@]2(C(=O)OCC)C(F)(F)F)c2ccccc2)C(F)(F)F)cc1.Clc1ccc(N2[C@@H]3[C@](C(=O)OCC)([C@@H]3C(=N[C@]2(C(=O)OCC)C(F)(F)F)c2ccccc2)C(F)(F)F)cc1
• Title of publication: Synthesis of 1,2-Dihydropyrimidine-2-carboxylates via Regioselective Addition of Rhodium(II) Carbenoids to 2H-Azirine-2-carbaldimines.
• Authors of publication: Novikov, Mikhail S.; Rostovskii, Nikolai V.; Koronatov, Alexander N.; Zavyalov, Kirill V.; Zubakin, Grigory V.; Khlebnikov, Alexander F.; Starova, Galina L.
• Journal of publication: The Journal of organic chemistry
• Year of publication: 2017
• Journal volume: 82
• Journal issue: 24
• Pages of publication: 13396 - 13404
• a: 11.4731 ± 0.0004 Å
• b: 20.694 ± 0.0004 Å
• c: 11.6733 ± 0.0004 Å
• α: 90°
• β: 116.529 ± 0.004°
• γ: 90°
• Cell volume: 2479.71 ± 0.16 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 6
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0505
• Residual factor for significantly intense reflections: 0.038
• Weighted residual factors for significantly intense reflections: 0.0793
• Weighted residual factors for all reflections included in the refinement: 0.0848
• Goodness-of-fit parameter for all reflections included in the refinement: 1.055
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No