Information card for entry 1553222

Structure parameters

• Common name: no
• Chemical name: 3-fluoro-6,7,8,9-tetrahydrobenzo[a]azulen-10(5H)-one
• Formula: C14 H13 F O
• Calculated formula: C14 H13 F O
• SMILES: Fc1cc2C3=C(CCCCC3)C(=O)c2cc1
• Title of publication: A photo-induced C‒C bond formation methodology to construct tetrahydrofluorenones and their related structures
• Authors of publication: Cai, Shujun; Xiao, Zheming; Ou, Jinjie; Shi, Yingbo; Gao, Shuanhu
• Journal of publication: Organic Chemistry Frontiers
• Year of publication: 2016
• Journal volume: 3
• Journal issue: 3
• Pages of publication: 354
• a: 34.01 ± 0.05 Å
• b: 9.158 ± 0.013 Å
• c: 7.196 ± 0.01 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2241 ± 6 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 4
• 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: 0.094
• Residual factor for significantly intense reflections: 0.047
• Weighted residual factors for significantly intense reflections: 0.1189
• Weighted residual factors for all reflections included in the refinement: 0.1405
• Goodness-of-fit parameter for all reflections included in the refinement: 1.037
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No