Information card for entry 1559655

Structure parameters

• Formula: C17 H14 O4
• Calculated formula: C17 H14 O4
• SMILES: C1(=O)c2ccccc2[C@H]2[C@H]3[C@H]4[C@]1(CO[C@@]4(C)C=CC3=O)O2.C1(=O)c2ccccc2[C@@H]2[C@@H]3[C@@H]4[C@@]1(CO[C@]4(C)C=CC3=O)O2
• Title of publication: Rh(i)-catalyzed stereoselective desymmetrization of prochiral cyclohexadienones <i>via</i> highly <i>exo</i>-selective Huisgen-type [3 + 2] cycloaddition.
• Authors of publication: Gollapelli, Krishna Kumar; Patil, Vaibhav B.; Vinaykumar, Allam; Chegondi, Rambabu
• Journal of publication: Chemical science
• Year of publication: 2020
• Journal volume: 12
• Journal issue: 4
• Pages of publication: 1544 - 1550
• a: 8.047 ± 0.006 Å
• b: 11.508 ± 0.007 Å
• c: 14.43 ± 0.009 Å
• α: 90°
• β: 90.23 ± 0.04°
• γ: 90°
• Cell volume: 1336.3 ± 1.5 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 3
• 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: 0.0693
• Residual factor for significantly intense reflections: 0.0484
• Weighted residual factors for significantly intense reflections: 0.1124
• Weighted residual factors for all reflections included in the refinement: 0.1241
• Goodness-of-fit parameter for all reflections included in the refinement: 1.052
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No