Information card for entry 4033204

Structure parameters

• Formula: C25 H21 Cl F6 N2 O4
• Calculated formula: C25 H21 Cl F6 N2 O4
• SMILES: Clc1ccc(N2[C@@H]3[C@H](C(=N[C@]2(C(=O)OCC)C(F)(F)F)c2ccccc2)[C@]3(C(F)(F)F)C(=O)OCC)cc1.Clc1ccc(N2[C@H]3[C@@H](C(=N[C@@]2(C(=O)OCC)C(F)(F)F)c2ccccc2)[C@@]3(C(F)(F)F)C(=O)OCC)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: 7.5654 ± 0.0004 Å
• b: 11.1449 ± 0.0009 Å
• c: 14.5379 ± 0.0011 Å
• α: 79.542 ± 0.007°
• β: 81.945 ± 0.006°
• γ: 88.919 ± 0.006°
• Cell volume: 1193.49 ± 0.15 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 6
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0607
• Residual factor for significantly intense reflections: 0.041
• Weighted residual factors for significantly intense reflections: 0.0798
• Weighted residual factors for all reflections included in the refinement: 0.091
• Goodness-of-fit parameter for all reflections included in the refinement: 1.014
• Diffraction radiation wavelength: 0.7107 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No