Information card for entry 7228517

Structure parameters

• Formula: C21 H14 O
• Calculated formula: C21 H14 O
• SMILES: O=C1C(=C(c2c1cccc2)c1ccccc1)c1ccccc1
• Title of publication: Water-assisted metal-free catalyzed cyclization of 2-alkynylarylketones: a facile approach to indenones
• Authors of publication: Zhang, Shuai; Bai, Xue-Ting; Chen, Dan-Yun; Chen, Pei; Zhang, Qian-Qian; Wang, Yan-Bo
• Journal of publication: RSC Adv.
• Year of publication: 2017
• Journal volume: 7
• Journal issue: 49
• Pages of publication: 31142
• a: 9.567 ± 0.005 Å
• b: 17.241 ± 0.009 Å
• c: 9.945 ± 0.005 Å
• α: 90°
• β: 110.813 ± 0.008°
• γ: 90°
• Cell volume: 1533.3 ± 1.4 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 3
• 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: 0.0712
• Residual factor for significantly intense reflections: 0.041
• Weighted residual factors for significantly intense reflections: 0.0949
• Weighted residual factors for all reflections included in the refinement: 0.1089
• Goodness-of-fit parameter for all reflections included in the refinement: 1.026
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No