Information card for entry 4508603

Structure parameters

• Formula: C15 H10 Cl N O2
• Calculated formula: C15 H10 Cl N O2
• SMILES: Clc1ccc(n2oc(c3ccccc3)cc2=O)cc1
• Title of publication: N-Heterocyclic Carbene-Catalyzed Formal [3+2] Annulation of Alkynyl Aldehydes with Nitrosobenzenes: A Highly Regioselective Umpolung Strategy
• Authors of publication: Han, Runfeng; Qi, Jing; Gu, Jixiang; Ma, Donghui; Xie, Xingang; She, Xuegong
• Journal of publication: ACS Catalysis
• Year of publication: 2013
• Journal volume: 3
• Journal issue: 12
• Pages of publication: 2705
• a: 3.9967 ± 0.0002 Å
• b: 25.9143 ± 0.0012 Å
• c: 12.3646 ± 0.0006 Å
• α: 90°
• β: 95.947 ± 0.004°
• γ: 90°
• Cell volume: 1273.73 ± 0.11 ų
• Cell temperature: 292.23 ± 0.1 K
• Ambient diffraction temperature: 292.23 ± 0.1 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: 0.0815
• Residual factor for significantly intense reflections: 0.0511
• Weighted residual factors for significantly intense reflections: 0.0998
• Weighted residual factors for all reflections included in the refinement: 0.1207
• Goodness-of-fit parameter for all reflections included in the refinement: 1.05
• Diffraction radiation wavelength: 0.7107 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No