Information card for entry 7059873

Structure parameters

• Formula: C18 H16 Cl N O2
• Calculated formula: C18 H16 Cl N O2
• SMILES: Clc1c(Cc2n(c3c(c2)cccc3)C(=O)OCC)cccc1
• Title of publication: Cu-catalyzed cyclization to construct indoles from N-(ortho-chloromethyl)aryl carbamates and terminal alkynes via a one-pot reaction
• Authors of publication: Shi, Yang; Wang, Gangqiang; Wang, Hang; Deng, Bin; Gao, Tao; Wang, Jian; Guo, Haibing; Wu, Minghu; Sun, Shaofa
• Journal of publication: New Journal of Chemistry
• Year of publication: 2020
• Journal volume: 44
• Journal issue: 34
• Pages of publication: 14477 - 14480
• a: 7.3932 ± 0.0006 Å
• b: 10.0477 ± 0.001 Å
• c: 11.2604 ± 0.001 Å
• α: 100.487 ± 0.008°
• β: 104.79 ± 0.007°
• γ: 106.52 ± 0.008°
• Cell volume: 745.56 ± 0.13 ų
• Cell temperature: 100 ± 0.1 K
• Ambient diffraction temperature: 100 ± 0.1 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: 0.0383
• Residual factor for significantly intense reflections: 0.0336
• Weighted residual factors for significantly intense reflections: 0.0803
• Weighted residual factors for all reflections included in the refinement: 0.084
• Goodness-of-fit parameter for all reflections included in the refinement: 1.054
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No