Information card for entry 7113835

Structure parameters

• Formula: C16 H21 O P
• Calculated formula: C16 H21 O P
• SMILES: C1[C@@]2([C@@]3([C@](C[C@H]2CC3)(O)P1c1ccccc1)C)C
• Title of publication: Highly stereoselective, thermodynamically controlled and reversible formation of a new P-chiral phosphine
• Authors of publication: Komarov, Igor V.; Spannenberg, Anke; Holz, Jens; Börner, Armin
• Journal of publication: Chemical Communications (Cambridge, United Kingdom)
• Year of publication: 2003
• Journal issue: 17
• Pages of publication: 2240 - 2241
• a: 6.759 ± 0.001 Å
• b: 9.998 ± 0.002 Å
• c: 21.043 ± 0.004 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1422 ± 0.4 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 4
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.0441
• Residual factor for significantly intense reflections: 0.0336
• Weighted residual factors for all reflections: 0.0786
• Weighted residual factors for significantly intense reflections: 0.0755
• Goodness-of-fit parameter for all reflections: 0.931
• Goodness-of-fit parameter for significantly intense reflections: 0.999
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Duplicate of: 7103884
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No