Information card for entry 1507583

Structure parameters

• Formula: C18 H21 Cl
• Calculated formula: C18 H21 Cl
• SMILES: Cl/C(=C1\CCCC21CCCC=C2)c1ccc(C)cc1
• Title of publication: Facile Synthesis of Azaspirocycles via Iron Trichloride-Promoted Cyclization/Chlorination of Cyclic 8-Aryl-5-aza-5-tosyl-2-en-7-yn-1-ols.
• Authors of publication: Yeh, Ming-Chang P; Fang, Cheng-Wei; Lin, Hsin-Hui
• Journal of publication: Organic letters
• Year of publication: 2012
• Journal volume: 14
• Journal issue: 7
• Pages of publication: 1830 - 1833
• a: 9.9234 ± 0.0004 Å
• b: 13.8004 ± 0.0005 Å
• c: 22.4554 ± 0.001 Å
• α: 90°
• β: 101.088 ± 0.001°
• γ: 90°
• Cell volume: 3017.8 ± 0.2 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 3
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.1143
• Residual factor for significantly intense reflections: 0.0561
• Weighted residual factors for significantly intense reflections: 0.1466
• Weighted residual factors for all reflections included in the refinement: 0.1865
• Goodness-of-fit parameter for all reflections included in the refinement: 1.046
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No