Information card for entry 7117550

Structure parameters

• Formula: C15 H25 N2 O3 P S2
• Calculated formula: C15 H25 N2 O3 P S2
• SMILES: COc1ccc(cc1)P(N1CCOCC1)(=S)[S-].C1COCC[NH2+]1
• Title of publication: Investigating the generation of hydrogen sulfide from the phosphonamidodithioate slow-release donor GYY4137
• Authors of publication: Alexander, Benjamin E.; Coles, Simon J.; Fox, Bridget C.; Khan, Tahmina F.; Maliszewski, Joseph; Perry, Alexis; Pitak, Mateusz B.; Whiteman, Matthew; Wood, Mark E.
• Journal of publication: Med. Chem. Commun.
• Year of publication: 2015
• Journal volume: 6
• Journal issue: 9
• Pages of publication: 1649
• a: 24.2051 ± 0.0003 Å
• b: 8.9799 ± 0.0002 Å
• c: 17.2946 ± 0.0003 Å
• α: 90°
• β: 101.412 ± 0.001°
• γ: 90°
• Cell volume: 3684.82 ± 0.11 ų
• Cell temperature: 120 ± 2 K
• Ambient diffraction temperature: 120 ± 2 K
• Number of distinct elements: 6
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.0386
• Residual factor for significantly intense reflections: 0.0329
• Weighted residual factors for significantly intense reflections: 0.0761
• Weighted residual factors for all reflections included in the refinement: 0.0804
• Goodness-of-fit parameter for all reflections included in the refinement: 1.065
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No