Information card for entry 1518391

Structure parameters

• Formula: C12 H10 O
• Calculated formula: C12 H10 O
• SMILES: O=C1/C(=C/c2ccccc2)CC=C1
• Title of publication: Silver(I)-catalyzed ring-contractive rearrangement: a new entry to 5-alkylidene-2-cyclopentenones.
• Authors of publication: Zhao, Liang; Wang, Jinlian; Zheng, Hongyan; Li, Yun; Yang, Ke; Cheng, Bin; Jin, Xiaojie; Yao, Xiaojun; Zhai, Hongbin
• Journal of publication: Organic letters
• Year of publication: 2014
• Journal volume: 16
• Journal issue: 24
• Pages of publication: 6378 - 6381
• a: 8.3452 ± 0.0004 Å
• b: 9.2128 ± 0.0003 Å
• c: 11.793 ± 0.0005 Å
• α: 90°
• β: 93.354 ± 0.004°
• γ: 90°
• Cell volume: 905.12 ± 0.07 ų
• Cell temperature: 193.24 ± 0.1 K
• Ambient diffraction temperature: 193.24 ± 0.1 K
• Number of distinct elements: 3
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0694
• Residual factor for significantly intense reflections: 0.0467
• Weighted residual factors for significantly intense reflections: 0.0956
• Weighted residual factors for all reflections included in the refinement: 0.1131
• Goodness-of-fit parameter for all reflections included in the refinement: 1.066
• Diffraction radiation wavelength: 0.7107 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No