Information card for entry 7128265

Structure parameters

• Formula: C22 H23 N O4
• Calculated formula: C22 H23 N O4
• SMILES: O=C1C=C[C@@]2(O[C@]3(OC)[C@@](C2)(C)C(=O)CC3)[C@H](C1)c1c[nH]c2ccccc12.O=C1C=C[C@]2(O[C@@]3(OC)[C@](C2)(C)C(=O)CC3)[C@@H](C1)c1c[nH]c2ccccc12
• Title of publication: Design, synthesis and application of spiro[4.5]cyclohexadienones <i>via</i> one-pot sequential <i>p</i>-hydroxybenzylation/oxidative dearomatization.
• Authors of publication: Patil, Vaibhav B.; Nanubolu, Jagadeesh Babu; Chegondi, Rambabu
• Journal of publication: Chemical communications (Cambridge, England)
• Year of publication: 2021
• Journal volume: 57
• Journal issue: 45
• Pages of publication: 5574 - 5577
• a: 7.543 ± 0.005 Å
• b: 7.946 ± 0.006 Å
• c: 16.011 ± 0.011 Å
• α: 94.693 ± 0.017°
• β: 95.845 ± 0.013°
• γ: 97.337 ± 0.014°
• Cell volume: 942.5 ± 1.1 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 4
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0684
• Residual factor for significantly intense reflections: 0.0502
• Weighted residual factors for significantly intense reflections: 0.1284
• Weighted residual factors for all reflections included in the refinement: 0.1408
• Goodness-of-fit parameter for all reflections included in the refinement: 1.039
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No