Information card for entry 4030150

Structure parameters

• Formula: C30 H25 Cl N O2 P
• Calculated formula: C30 H25 Cl N O2 P
• SMILES: [P@@]1(=O)(Oc2c([C@@H](N1[C@H](c1cccc3ccccc13)C)c1ccccc1)c1c(cc2)cccc1)CCl
• 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: 12.5547 ± 0.0017 Å
• b: 9.004 ± 0.003 Å
• c: 22.0651 ± 0.0014 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2494.3 ± 0.9 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: 0.1249
• Residual factor for significantly intense reflections: 0.0543
• Weighted residual factors for significantly intense reflections: 0.115
• Weighted residual factors for all reflections included in the refinement: 0.1497
• Goodness-of-fit parameter for all reflections included in the refinement: 1.057
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No