Information card for entry 4034972

Structure parameters

• Formula: C33 H36 O4
• Calculated formula: C33 H36 O4
• SMILES: O1C(=O)[C@@]2([C@H](c3c1cccc3)c1cc(c(O)c(c1)C(C)(C)C)C(C)(C)C)C(=O)c1ccccc1CCC2
• Title of publication: Organocatalytic Asymmetric Sequential 1,6-Addition/Acetalization of 1-Oxotetralin-2-carbaldehyde to ortho-Hydroxyphenyl-Substituted para-Quinone Methides for Synthesis of Spiro-3,4-dihydrocoumarins.
• Authors of publication: Zhang, Zhi-Pei; Chen, Li; Li, Xin; Cheng, Jin-Pei
• Journal of publication: The Journal of organic chemistry
• Year of publication: 2018
• Journal volume: 83
• Journal issue: 5
• Pages of publication: 2714 - 2724
• a: 10.5343 ± 0.0001 Å
• b: 11.3666 ± 0.0001 Å
• c: 23.7867 ± 0.0002 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2848.2 ± 0.04 ų
• Cell temperature: 294.15 K
• Ambient diffraction temperature: 294.15 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: 0.038
• Residual factor for significantly intense reflections: 0.0369
• Weighted residual factors for significantly intense reflections: 0.1041
• Weighted residual factors for all reflections included in the refinement: 0.1055
• Goodness-of-fit parameter for all reflections included in the refinement: 1.027
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No