Information card for entry 4514875

Structure parameters

• Formula: C21 H22 O
• Calculated formula: C21 H22 O
• SMILES: c12ccccc1CC[C@@H]1[C@]2([C@](C(=C)C1)(C)c1ccccc1)O.c12ccccc1CC[C@H]1[C@@]2([C@@](C(=C)C1)(C)c1ccccc1)O
• Title of publication: Cobalt-Catalyzed Regio- and Diastereoselective Formal [3 + 2] Cycloaddition between Cyclopropanols and Allenes
• Authors of publication: Yang, Junfeng; Sun, Qiao; Yoshikai, Naohiko
• Journal of publication: ACS Catalysis
• Year of publication: 2019
• Journal volume: 9
• Journal issue: 3
• Pages of publication: 1973
• a: 8.787 ± 0.004 Å
• b: 11.718 ± 0.005 Å
• c: 14.849 ± 0.007 Å
• α: 90°
• β: 95.361 ± 0.008°
• γ: 90°
• Cell volume: 1522.3 ± 1.2 ų
• Cell temperature: 105 ± 2 K
• Ambient diffraction temperature: 105 ± 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: 0.1216
• Residual factor for significantly intense reflections: 0.0677
• Weighted residual factors for significantly intense reflections: 0.1469
• Weighted residual factors for all reflections included in the refinement: 0.1673
• Goodness-of-fit parameter for all reflections included in the refinement: 1.032
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No