Information card for entry 4035913

Structure parameters

• Formula: C16 H10 Cl N O2
• Calculated formula: C16 H10 Cl N O2
• SMILES: Clc1ccc(c2oc(C(=O)c3ccccc3)cn2)cc1
• Title of publication: Gold-Catalyzed Radical-Involved Intramolecular Cyclization of Internal N-Propargylamides for the Construction of 5-Oxazole Ketones.
• Authors of publication: An, Hejun; Mai, Shaoyu; Xuan, Qingqing; Zhou, Yao; Song, Qiuling
• Journal of publication: The Journal of organic chemistry
• Year of publication: 2019
• Journal volume: 84
• Journal issue: 1
• Pages of publication: 401 - 408
• a: 7.4505 ± 0.0006 Å
• b: 11.269 ± 0.0009 Å
• c: 31.662 ± 0.002 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2658.3 ± 0.3 ų
• Cell temperature: 298 K
• Ambient diffraction temperature: 298 K
• Number of distinct elements: 5
• Space group number: 61
• Hermann-Mauguin space group symbol: P b c a
• Hall space group symbol: -P 2ac 2ab
• Residual factor for all reflections: 0.0846
• Residual factor for significantly intense reflections: 0.0586
• Weighted residual factors for significantly intense reflections: 0.1342
• Weighted residual factors for all reflections included in the refinement: 0.169
• Goodness-of-fit parameter for all reflections included in the refinement: 0.9801
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No