Information card for entry 7157540

Structure parameters

• Formula: C30 H24 Cl3 N3 O6
• Calculated formula: C30 H24 Cl3 N3 O6
• SMILES: Clc1ccc([C@@]23N[C@@]([C@@]4(N2[C@H]4c2ccc(Cl)cc2)C(=O)OC)([C@@H](N=C3C(=O)OC)c2ccc(Cl)cc2)C(=O)OC)cc1.Clc1ccc([C@]23N[C@]([C@]4(N2[C@@H]4c2ccc(Cl)cc2)C(=O)OC)([C@H](N=C3C(=O)OC)c2ccc(Cl)cc2)C(=O)OC)cc1
• Title of publication: Light-induced one-pot synthesis of pyrimidine derivatives from vinyl azides.
• Authors of publication: Nguyen, Tuan K.; Titov, Gleb D.; Khoroshilova, Olesya V.; Kinzhalov, Mikhail A.; Rostovskii, Nikolai V.
• Journal of publication: Organic & biomolecular chemistry
• Year of publication: 2020
• Journal volume: 18
• Journal issue: 26
• Pages of publication: 4971 - 4982
• a: 10.9534 ± 0.0008 Å
• b: 12.5947 ± 0.0013 Å
• c: 13.2276 ± 0.001 Å
• α: 100.624 ± 0.008°
• β: 113.849 ± 0.007°
• γ: 110.012 ± 0.008°
• Cell volume: 1453.4 ± 0.3 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.078
• Residual factor for significantly intense reflections: 0.063
• Weighted residual factors for significantly intense reflections: 0.1702
• Weighted residual factors for all reflections included in the refinement: 0.1833
• Goodness-of-fit parameter for all reflections included in the refinement: 1.059
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No