Information card for entry 4317743

Structure parameters

• Formula: C23 H26 N O2 P
• Calculated formula: C23 H26 N O2 P
• SMILES: P(c1c(C([O-])=O)cccc1)(c1ccccc1)c1ccccc1.[NH2+](CC)CC
• Title of publication: P-O Donor Action from Carboxylate Anions with Phosphorus in the Presence of Hydrogen Bonding. A Model for Phosphoryl-Transfer Enzymes1
• Authors of publication: A. Chandrasekaran; Roberta O. Day; Robert R. Holmes
• Journal of publication: Inorganic Chemistry
• Year of publication: 2002
• Journal volume: 41
• Pages of publication: 1645 - 1651
• a: 9.037 ± 0.0002 Å
• b: 15.8476 ± 0.0005 Å
• c: 14.7986 ± 0.0004 Å
• α: 90°
• β: 97.7424 ± 0.0015°
• γ: 90°
• Cell volume: 2100.06 ± 0.1 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0644
• Residual factor for significantly intense reflections: 0.0462
• Weighted residual factors for significantly intense reflections: 0.1168
• Weighted residual factors for all reflections included in the refinement: 0.1299
• Goodness-of-fit parameter for all reflections included in the refinement: 1.022
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No