Information card for entry 7111647

Structure parameters

• Formula: C16 H18 Cl N3
• Calculated formula: C16 H18 Cl N3
• SMILES: n1(nnc2c1CCCCCC2)C(=C\Cl)/c1ccccc1
• Title of publication: Elusive ethynyl azides: trapping by 1,3-dipolar cycloaddition and decomposition to cyanocarbenes
• Authors of publication: Banert, Klaus; Hagedorn, Manfred; Wutke, Jens; Ecorchard, Petra; Schaarschmidt, Dieter; Lang, Heinrich
• Journal of publication: Chemical Communications
• Year of publication: 2010
• Journal volume: 46
• Journal issue: 23
• Pages of publication: 4058
• a: 11.5121 ± 0.0001 Å
• b: 10.1069 ± 0.0001 Å
• c: 12.4276 ± 0.0001 Å
• α: 90°
• β: 93.638 ± 0.001°
• γ: 90°
• Cell volume: 1443.06 ± 0.02 ų
• Cell temperature: 120 K
• Ambient diffraction temperature: 120 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/a 1
• Hall space group symbol: -P 2yab
• Residual factor for all reflections: 0.0356
• Residual factor for significantly intense reflections: 0.0324
• Weighted residual factors for significantly intense reflections: 0.0863
• Weighted residual factors for all reflections included in the refinement: 0.0884
• Goodness-of-fit parameter for all reflections included in the refinement: 1.062
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No