Information card for entry 4035350

Structure parameters

• Formula: C38.5 H41 Cl O5
• Calculated formula: C38 H40 O5
• SMILES: Oc1c(cc(cc1C(C)(C)C)C1=C(C(O)(c2c1cc(cc2OC)OC)c1ccccc1)C(=O)c1ccccc1)C(C)(C)C
• Title of publication: Harnessing Nucleophilicity of Allenol Ester with p-Quinone Methides via Gold Catalysis: Application to the Synthesis of Diarylmethine-Substituted Enones.
• Authors of publication: Sharma, Brijesh M.; Rathod, Jayant; Gonnade, Rajesh G.; Kumar, Pradeep
• Journal of publication: The Journal of organic chemistry
• Year of publication: 2018
• Journal volume: 83
• Journal issue: 16
• Pages of publication: 9353 - 9363
• a: 32.1927 ± 0.001 Å
• b: 18.4712 ± 0.0005 Å
• c: 11.935 ± 0.0004 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 7097 ± 0.4 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 4
• Space group number: 60
• Hermann-Mauguin space group symbol: P b c n
• Hall space group symbol: -P 2n 2ab
• Residual factor for all reflections: 0.0404
• Residual factor for significantly intense reflections: 0.0374
• Weighted residual factors for significantly intense reflections: 0.0917
• Weighted residual factors for all reflections included in the refinement: 0.0932
• Goodness-of-fit parameter for all reflections included in the refinement: 1.03
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No