Information card for entry 4515652

Structure parameters

• Formula: C16 H23 O3 P
• Calculated formula: C16 H23 O3 P
• SMILES: [P@@]1(=O)(c2ccccc2)C[C@@H]2[C@@H](C[C@H]1[C@H]2C)[C@](O)(C)CO
• 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: 10.2543 ± 0.0006 Å
• b: 10.9798 ± 0.0007 Å
• c: 13.7645 ± 0.0009 Å
• α: 90°
• β: 90.59 ± 0.001°
• γ: 90°
• Cell volume: 1549.67 ± 0.17 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: 0.0291
• Residual factor for significantly intense reflections: 0.0277
• Weighted residual factors for significantly intense reflections: 0.0711
• Weighted residual factors for all reflections included in the refinement: 0.072
• 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