Information card for entry 7154302

Structure parameters

• Formula: C26 H22 Br N5 O
• Calculated formula: C26 H22 Br N5 O
• SMILES: Brc1ccc(Cn2cc(C3(C(=NN(C3=O)c3ccccc3)C)Cc3ccccc3)nn2)cc1
• Title of publication: Alkynylation of heterocyclic compounds using hypervalent iodine reagent.
• Authors of publication: Kamlar, M.; Císařová, I; Veselý, J
• Journal of publication: Organic & biomolecular chemistry
• Year of publication: 2015
• Journal volume: 13
• Journal issue: 10
• Pages of publication: 2884 - 2889
• a: 9.6625 ± 0.0002 Å
• b: 23.9818 ± 0.0006 Å
• c: 10.8059 ± 0.0002 Å
• α: 90°
• β: 115.753 ± 0.0007°
• γ: 90°
• Cell volume: 2255.29 ± 0.09 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 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: 0.0701
• Residual factor for significantly intense reflections: 0.0498
• Weighted residual factors for significantly intense reflections: 0.117
• Weighted residual factors for all reflections included in the refinement: 0.1257
• Goodness-of-fit parameter for all reflections included in the refinement: 1.056
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No