Information card for entry 7220861

Structure parameters

• Formula: C13 H13 Br N2 O2
• Calculated formula: C13 H13 Br N2 O2
• SMILES: Brc1ccc(cc1)c1nc([nH]c1C(=O)OCC)C
• Title of publication: Synthesis of poly-functionalized imidazoles via vinyl azides annulation
• Authors of publication: Luo, Jing; Chen, Wenteng; Shao, Jiaan; Liu, Xingyu; Shu, Ke; Tang, Pai; Yu, Yongping
• Journal of publication: RSC Adv.
• Year of publication: 2015
• Journal volume: 5
• Journal issue: 69
• Pages of publication: 55808
• a: 9.0885 ± 0.0009 Å
• b: 10.1681 ± 0.0009 Å
• c: 15.4664 ± 0.001 Å
• α: 88.451 ± 0.006°
• β: 87.493 ± 0.007°
• γ: 66.259 ± 0.009°
• Cell volume: 1307 ± 0.2 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293.15 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: 0.0889
• Residual factor for significantly intense reflections: 0.0461
• Weighted residual factors for significantly intense reflections: 0.0883
• Weighted residual factors for all reflections included in the refinement: 0.1089
• Goodness-of-fit parameter for all reflections included in the refinement: 1.023
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No