Information card for entry 4516912

Structure parameters

• Formula: C15 H11 Br N2
• Calculated formula: C15 H11 Br N2
• SMILES: Brc1ccc(cc1)c1nc([nH]c1)c1ccccc1
• Title of publication: Catalyst-Free Synthesis of 2,4-Disubstituted-1<i>H</i>-imidazoles through [3 + 2] Cyclization of Vinyl Azides with Amidines.
• Authors of publication: Reddy, N. Naresh Kumar; Nageswara Rao, Sadu; Ravi, Chitrakar; Adimurthy, Subbarayappa
• Journal of publication: ACS omega
• Year of publication: 2017
• Journal volume: 2
• Journal issue: 8
• Pages of publication: 5235 - 5241
• a: 8.281 ± 0.003 Å
• b: 27.212 ± 0.008 Å
• c: 5.4812 ± 0.0016 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1235.1 ± 0.7 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 4
• Space group number: 33
• Hermann-Mauguin space group symbol: P n a 21
• Hall space group symbol: P 2c -2n
• Residual factor for all reflections: 0.0876
• Residual factor for significantly intense reflections: 0.0576
• Weighted residual factors for significantly intense reflections: 0.1238
• Weighted residual factors for all reflections included in the refinement: 0.1334
• Goodness-of-fit parameter for all reflections included in the refinement: 0.969
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No