Information card for entry 1553761

Structure parameters

• Chemical name: 2',3'-dihydrospiro[cyclopentane-1,1'-cyclopenta[a]naphthalen]-2-one
• Formula: C17 H16 O
• Calculated formula: C17 H16 O
• SMILES: c12c(cccc2)ccc2c1[C@@]1(C(=O)CCC1)CC2
• Title of publication: Palladium-catalyzed arene C–H activation/ketone C–H functionalization reaction: route to spirodihydroindenones
• Authors of publication: Zhang, Bo-Sheng; Hua, Hui-Liang; Gao, Lu-Yao; Liu, Ce; Qiu, Yi-Feng; Zhou, Ping-Xin; Zhou, Zhao-Zhao; Zhao, Jia-Hui; Liang, Yong-Min
• Journal of publication: Organic Chemistry Frontiers
• Year of publication: 2017
• Journal volume: 4
• Journal issue: 7
• Pages of publication: 1376
• a: 7.738 ± 0.0005 Å
• b: 11.656 ± 0.0008 Å
• c: 14.0895 ± 0.0008 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1270.79 ± 0.14 ų
• Cell temperature: 298.84 ± 0.1 K
• Ambient diffraction temperature: 298.84 ± 0.1 K
• Number of distinct elements: 3
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.0845
• Residual factor for significantly intense reflections: 0.0553
• Weighted residual factors for significantly intense reflections: 0.112
• Weighted residual factors for all reflections included in the refinement: 0.1329
• Goodness-of-fit parameter for all reflections included in the refinement: 1.109
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No