Information card for entry 4515651

Structure parameters

• Formula: C16 H25 O2 P
• Calculated formula: C16 H25 O2 P
• SMILES: [P@]1(=O)(c2ccccc2)C[C@H]2[C@H](C[C@@H]1[C@@H]2C)C(C)C.O
• Title of publication: Carvone-Derived P-Stereogenic Phosphines: Design, Synthesis, and Use in Allene-Imine [3 + 2] Annulation.
• Authors of publication: Smaligo, Andrew J.; Vardhineedi, Sriramurthy; Kwon, Ohyun
• Journal of publication: ACS catalysis
• Year of publication: 2018
• Journal volume: 8
• Journal issue: 6
• Pages of publication: 5188 - 5192
• a: 8.589 ± 0.004 Å
• b: 5.946 ± 0.002 Å
• c: 15.333 ± 0.006 Å
• α: 90°
• β: 100.966 ± 0.004°
• γ: 90°
• Cell volume: 768.8 ± 0.5 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 4
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.0647
• Residual factor for significantly intense reflections: 0.0469
• Weighted residual factors for significantly intense reflections: 0.1015
• Weighted residual factors for all reflections included in the refinement: 0.1085
• Goodness-of-fit parameter for all reflections included in the refinement: 1.023
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No