Information card for entry 7119701

Structure parameters

• Chemical name: diethyl 7,9-di-tert-butyl-4-(4-chlorophenyl)-8-oxospiro[4.5]deca-2,6,9-triene-1,1-dicarboxylate
• Formula: C30 H36 Cl N0 O5
• Calculated formula: C30 H36 Cl O5
• SMILES: CC(C)(C)C1=CC2(C=C(C1=O)C(C)(C)C)C(C=CC2(C(=O)OCC)C(=O)OCC)c1ccc(cc1)Cl
• Title of publication: Tandem 1,6-addition/cyclization/vinylcyclopropane rearrangement at low temperature under metal-free conditions: an approach to spiro[4.5]cyclohexadienones.
• Authors of publication: Yuan, Zhenbo; Gai, Kuo; Wu, Youzhi; Wu, Jie; Lin, Aijun; Yao, Hequan
• Journal of publication: Chemical communications (Cambridge, England)
• Year of publication: 2017
• Journal volume: 53
• Journal issue: 24
• Pages of publication: 3485 - 3488
• a: 9.7421 ± 0.0006 Å
• b: 16.0093 ± 0.0009 Å
• c: 19.037 ± 0.0011 Å
• α: 90°
• β: 94.91 ± 0.002°
• γ: 90°
• Cell volume: 2958.2 ± 0.3 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0969
• Residual factor for significantly intense reflections: 0.0638
• Weighted residual factors for significantly intense reflections: 0.164
• Weighted residual factors for all reflections included in the refinement: 0.187
• Goodness-of-fit parameter for all reflections included in the refinement: 1.028
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No