Information card for entry 2203738

Structure parameters

• Chemical name: (E)-3-{[(Dimethoxythiophosphoryl)methylhydrazono]methyl}-4H-1-benzopyran-4-one
• Formula: C13 H15 N2 O4 P S
• Calculated formula: C13 H15 N2 O4 P S
• SMILES: P(OC)(OC)(=S)N(C)/N=C/c1coc2ccccc2c1=O
• Title of publication: (<i>E</i>)-3-{[(Dimethoxythiophosphoryl)methylhydrazono]methyl}-4<i>H</i>-1-benzopyran-4-one, a new chromone derivative substituted with phosphorohydrazide at position 3
• Authors of publication: Rybarczyk-Pirek, Agnieszka J.; Nawrot-Modranka, Jolanta
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2004
• Journal volume: 60
• Journal issue: 6
• Pages of publication: o988 - o990
• a: 8.576 ± 0.0009 Å
• b: 14.9072 ± 0.0009 Å
• c: 12.0912 ± 0.0005 Å
• α: 90°
• β: 92.146 ± 0.007°
• γ: 90°
• Cell volume: 1544.7 ± 0.2 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 6
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.1403
• Residual factor for significantly intense reflections: 0.0471
• Weighted residual factors for significantly intense reflections: 0.1112
• Weighted residual factors for all reflections included in the refinement: 0.1273
• Goodness-of-fit parameter for all reflections included in the refinement: 1.005
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes