Information card for entry 7113429

Structure parameters

• Formula: C26 H36 N O3 P S
• Calculated formula: C26 H36 N O3 P S
• SMILES: S=[P@]1([C@H]2[C@H]3[C@@H]([C@@H]1C(=C2C)C)[C@@H](OC3=O)O[C@H]1[C@@H](CC[C@H](C1)C)C(C)C)Cc1ncccc1
• Title of publication: P-chiral phosphorus heterocycles: a straightforward synthesis
• Authors of publication: Tobias Moller; Peter Wonneberger; Nadja Kretzschmar; Evamarie Hey-Hawkins
• Journal of publication: Chem.Commun.
• Year of publication: 2014
• Journal volume: 50
• Pages of publication: 5826
• a: 9.9928 ± 0.0002 Å
• b: 13.316 ± 0.0002 Å
• c: 19.1769 ± 0.0003 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2551.76 ± 0.08 ų
• Cell temperature: 130 ± 2 K
• Ambient diffraction temperature: 130 ± 2 K
• Number of distinct elements: 6
• 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: 0.044
• Residual factor for significantly intense reflections: 0.0356
• Weighted residual factors for significantly intense reflections: 0.0711
• Weighted residual factors for all reflections included in the refinement: 0.0743
• Goodness-of-fit parameter for all reflections included in the refinement: 1.033
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No