Information card for entry 7118036

Structure parameters

• Chemical name: diethyl 2-(chloro(phenyl)methyl)-2-(3,5-di-tert-butyl-4-hydroxyphenyl)malonate
• Formula: C28 H37 Cl O5
• Calculated formula: C28 H37 Cl O5
• SMILES: C(C)(C)(C)c1c(c(cc(c1)C(C(=O)OCC)(C(=O)OCC)C(c1ccccc1)Cl)C(C)(C)C)O
• Title of publication: Synthesis of spiro[2.5]octa-4,7-dien-6-one with consecutive quaternary centers via 1,6-conjugate addition induced dearomatization of para-quinone methides.
• Authors of publication: Gai, Kuo; Fang, Xinxin; Li, Xuanyi; Xu, Jinyi; Wu, Xiaoming; Lin, Aijun; Yao, Hequan
• Journal of publication: Chemical communications (Cambridge, England)
• Year of publication: 2015
• Journal volume: 51
• Journal issue: 87
• Pages of publication: 15831 - 15834
• a: 13.459 ± 0.004 Å
• b: 10.509 ± 0.003 Å
• c: 20.134 ± 0.006 Å
• α: 90°
• β: 105.46 ± 0.005°
• γ: 90°
• Cell volume: 2744.7 ± 1.4 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 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: 0.0751
• Residual factor for significantly intense reflections: 0.0499
• Weighted residual factors for significantly intense reflections: 0.1324
• Weighted residual factors for all reflections included in the refinement: 0.1476
• Goodness-of-fit parameter for all reflections included in the refinement: 1.146
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No