Information card for entry 4030613

Structure parameters

• Formula: C21 H13 Cl2 N O
• Calculated formula: C21 H13 Cl2 N O
• SMILES: Clc1ccc(cc1)C(=Cc1oc2c(n1)cccc2)c1ccc(Cl)cc1
• Title of publication: BF3·Et2O-Promoted Cleavage of the Csp-Csp2 Bond of 2-Propynolphenols/Anilines: Route to C2-Alkenylated Benzoxazoles and Benzimidazoles.
• Authors of publication: Song, Xian-Rong; Qiu, Yi-Feng; Song, Bo; Hao, Xin-Hua; Han, Ya-Ping; Gao, Pin; Liu, Xue-Yuan; Liang, Yong-Min
• Journal of publication: The Journal of organic chemistry
• Year of publication: 2015
• Journal volume: 80
• Journal issue: 4
• Pages of publication: 2263 - 2271
• a: 15.3129 ± 0.0005 Å
• b: 6.1061 ± 0.0002 Å
• c: 18.3965 ± 0.0007 Å
• α: 90°
• β: 97.713 ± 0.004°
• γ: 90°
• Cell volume: 1704.55 ± 0.1 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 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: 0.1002
• Residual factor for significantly intense reflections: 0.0526
• Weighted residual factors for significantly intense reflections: 0.0932
• Weighted residual factors for all reflections included in the refinement: 0.1157
• Goodness-of-fit parameter for all reflections included in the refinement: 1.034
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No