Information card for entry 2008804

Structure parameters

• Chemical name: 3-{[2-(dimethoxythiophosphoryl)- 2-methylhydrazino]carbonyl}-3,4-dihydro-2H-1-benzopyran-2,4-dione
• Formula: C13 H15 N2 O5 P S
• Calculated formula: C13 H15 N2 O5 P S
• SMILES: P(=S)(OC)(OC)N(NC(=O)c1c(=O)c2c(oc1)cccc2)C
• Title of publication: X-ray investigations of benzopyran derivatives substituted at position 3
• Authors of publication: Rybarczyk, Agnieszka J.; Olszak, Tomasz A.; Małecka, Magdalena; Nawrot-Modranka, Jolanta
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 1999
• Journal volume: 55
• Journal issue: 8
• Pages of publication: 1313 - 1315
• a: 7.666 ± 0.003 Å
• b: 15.521 ± 0.002 Å
• c: 7.47 ± 0.002 Å
• α: 101.53 ± 0.02°
• β: 115.5 ± 0.03°
• γ: 91.91 ± 0.03°
• Cell volume: 778.8 ± 0.4 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 6
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.045
• Residual factor for significantly intense reflections: 0.035
• Weighted residual factors for all reflections included in the refinement: 0.119
• Goodness-of-fit parameter for all reflections included in the refinement: 1.085
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No