Information card for entry 1507441

Structure parameters

• Formula: C24 H21 N2 O3 P S
• Calculated formula: C24 H21 N2 O3 P S
• SMILES: S=P(NC(c1c2ccccc2ccc1)C)(Oc1ccc(N(=O)=O)cc1)c1ccccc1
• Title of publication: Stereochemical Study of Phosphonothioate Cleavage by a Metallomicelle
• Authors of publication: Moss, Robert A.; Gong, Paul K.; Morales-Rojas, Hugo
• Journal of publication: Organic Letters
• Year of publication: 2002
• Journal volume: 4
• Journal issue: 11
• Pages of publication: 1835
• a: 9.76 ± 0.001 Å
• b: 9.994 ± 0.001 Å
• c: 12.081 ± 0.002 Å
• α: 90°
• β: 107.99 ± 0.01°
• γ: 90°
• Cell volume: 1120.8 ± 0.3 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 6
• Space group number: 7
• Hermann-Mauguin space group symbol: P 1 c 1
• Hall space group symbol: P -2yc
• Residual factor for all reflections: 0.0695
• Residual factor for significantly intense reflections: 0.04
• Weighted residual factors for significantly intense reflections: 0.0903
• Weighted residual factors for all reflections included in the refinement: 0.0979
• Goodness-of-fit parameter for all reflections included in the refinement: 1.003
• Diffraction radiation wavelength: 1.5418 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No