Information card for entry 1503844

Structure parameters

• Common name: spirofluorene
• Chemical name: ethyl 4-acetyl-2',7'-dibromo-3,5-dimethylenespiro[cyclohexane-1,9'-fluorene]- 4-carboxylate
• Formula: C25 H22 Br2 O3
• Calculated formula: C25 H22 Br2 O3
• SMILES: CC(=O)C1(C(=O)OCC)C(=C)CC2(CC1=C)c1cc(ccc1c1ccc(cc21)Br)Br
• Title of publication: Indium-catalyzed [1 + n] annulation reaction between beta-ketoester and alpha,omega-diyne.
• Authors of publication: Tsuji, Hayato; Tanaka, Iku; Endo, Kohei; Yamagata, Ken-Ichi; Nakamura, Masaharu; Nakamura, Eiichi
• Journal of publication: Organic letters
• Year of publication: 2009
• Journal volume: 11
• Journal issue: 8
• Pages of publication: 1845 - 1847
• a: 6.926 ± 0.003 Å
• b: 26.359 ± 0.009 Å
• c: 12.135 ± 0.005 Å
• α: 90°
• β: 99.155 ± 0.005°
• γ: 90°
• Cell volume: 2187.2 ± 1.5 ų
• Cell temperature: 120 ± 2 K
• Ambient diffraction temperature: 120 ± 2 K
• Number of distinct elements: 4
• 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: 0.0249
• Residual factor for significantly intense reflections: 0.0246
• Weighted residual factors for significantly intense reflections: 0.0564
• Weighted residual factors for all reflections included in the refinement: 0.0565
• Goodness-of-fit parameter for all reflections included in the refinement: 1.12
• Diffraction radiation wavelength: 0.7107 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No