Information card for entry 7157715

Structure parameters

• Formula: C16 H15 Br2 N5 O2
• Calculated formula: C16 H15 Br2 N5 O2
• SMILES: Brc1c(=O)[nH]c2nc(Nc3ccc(Br)cc3)nc(N)c2c1.O=C(C)C
• Title of publication: A captured room temperature stable Wheland intermediate as a key structure for the orthogonal decoration of 4-amino-pyrido[2,3-<i>d</i>]pyrimidin-7(8<i>H</i>)-ones.
• Authors of publication: Galve, Iñaki; Ondoño, Raül; de Rocafiguera, Claudi; Puig de la Bellacasa, Raimon; Batllori, Xavier; Puigjaner, Cristina; Font-Bardia, Mercè; Vallcorba, Oriol; Teixidó, Jordi; Borrell, José I
• Journal of publication: Organic & biomolecular chemistry
• Year of publication: 2020
• Journal volume: 18
• Journal issue: 48
• Pages of publication: 9810 - 9815
• a: 18.4913 ± 0.0006 Å
• b: 4.7672 ± 0.0001 Å
• c: 19.316 ± 0.0007 Å
• α: 90°
• β: 94.258 ± 0.002°
• γ: 90°
• Cell volume: 1698.04 ± 0.09 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 5
• 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: 0.0679
• Residual factor for significantly intense reflections: 0.0561
• Weighted residual factors for significantly intense reflections: 0.155
• Weighted residual factors for all reflections included in the refinement: 0.1626
• Goodness-of-fit parameter for all reflections included in the refinement: 1.074
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No