Information card for entry 7247864

Structure parameters

• Formula: C16 H21 O3 P
• Calculated formula: C16 H21 O3 P
• SMILES: [P@@]1(=O)(O[C@]2([C@@H](O1)C[C@@H]1C(C)([C@H]2C1)C)C)c1ccccc1
• Title of publication: Exploring the impact of alignment media on RDC analysis of phosphorus-containing compounds: a molecular docking approach.
• Authors of publication: Tichotová, Markéta Christou; Tučková, Lucie; Kocek, Hugo; Růžička, Aleš; Straka, Michal; Procházková, Eliška
• Journal of publication: Physical chemistry chemical physics : PCCP
• Year of publication: 2024
• Journal volume: 26
• Journal issue: 3
• Pages of publication: 2016 - 2024
• a: 9.9615 ± 0.0006 Å
• b: 11.5646 ± 0.0007 Å
• c: 26.2104 ± 0.0014 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 3019.5 ± 0.3 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 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: 0.0397
• Residual factor for significantly intense reflections: 0.037
• Weighted residual factors for significantly intense reflections: 0.0935
• Weighted residual factors for all reflections included in the refinement: 0.0957
• Goodness-of-fit parameter for all reflections included in the refinement: 1.071
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No