Information card for entry 4030148

Structure parameters

• Formula: C30 H24 Cl2 N O2 P
• Calculated formula: C30 H24 Cl2 N O2 P
• SMILES: Clc1ccc([C@@H]2N([P@@](=O)(Oc3c2c2c(cc3)cccc2)CCl)[C@H](c2cccc3ccccc23)C)cc1
• Title of publication: Stacked naphthyls and weak hydrogen-bond interactions govern the conformational behavior of P-resolved cyclic phosphonamides: a combined experimental and computational study.
• Authors of publication: Capozzi, Maria Annunziata M.; Capitelli, Francesco; Bottoni, Andrea; Calvaresi, Matteo; Cardellicchio, Cosimo
• Journal of publication: The Journal of organic chemistry
• Year of publication: 2014
• Journal volume: 79
• Journal issue: 22
• Pages of publication: 11101 - 11109
• a: 11.54 ± 0.002 Å
• b: 14.08 ± 0.007 Å
• c: 16.285 ± 0.003 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2646 ± 1.5 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 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: 0.1162
• Residual factor for significantly intense reflections: 0.0642
• Weighted residual factors for significantly intense reflections: 0.1489
• Weighted residual factors for all reflections included in the refinement: 0.1778
• Goodness-of-fit parameter for all reflections included in the refinement: 1.016
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No