Information card for entry 4033205

Structure parameters

• Formula: C25 H21 Cl F6 N2 O4
• Calculated formula: C25 H21 Cl F6 N2 O4
• SMILES: Clc1ccc(N2[C@](N=C(c3ccccc3)C(=C2)[C@H](C(F)(F)F)C(=O)OCC)(C(=O)OCC)C(F)(F)F)cc1.Clc1ccc(N2[C@@](N=C(c3ccccc3)C(=C2)[C@@H](C(F)(F)F)C(=O)OCC)(C(=O)OCC)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: 9.2367 ± 0.0003 Å
• b: 9.8868 ± 0.0003 Å
• c: 14.3883 ± 0.0004 Å
• α: 96.813 ± 0.003°
• β: 93.134 ± 0.003°
• γ: 107.521 ± 0.003°
• Cell volume: 1238.47 ± 0.07 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: 0.0649
• Residual factor for significantly intense reflections: 0.0528
• Weighted residual factors for significantly intense reflections: 0.1385
• Weighted residual factors for all reflections included in the refinement: 0.1464
• Goodness-of-fit parameter for all reflections included in the refinement: 1.045
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No