Information card for entry 2006605

Structure parameters

• Chemical name: 4-chloro-3-methoxycarbonyl-2-dimethoxyphosphoryl-2H-1-benzopyran
• Formula: C13 H14 Cl O6 P
• Calculated formula: C13 H14 Cl O8 P
• Title of publication: 2H-1-Benzopyrans. 4-Chloro-3-methoxycarbonyl-2-dimethoxyphosphoryl-2H-1-benzopyran, (I) and 4-Chloro-2-dimethoxyphosphoryl-2H-1-benzopyran, (II)
• Authors of publication: Olszak, Tomasz A.; Grabowski, Mieczysław J.; Stępień, Andrzej; Modranka, R.; Kostka, K.
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 1997
• Journal volume: 53
• Pages of publication: 1514 - 1516
• a: 9.035 ± 0.001 Å
• b: 12.501 ± 0.001 Å
• c: 6.9634 ± 0.0005 Å
• α: 96.62 ± 0.01°
• β: 102.08 ± 0.01°
• γ: 73.56 ± 0.01°
• Cell volume: 736.31 ± 0.12 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0444
• Residual factor for significantly intense reflections: 0.0328
• Weighted residual factors for all reflections: 0.0931
• Weighted residual factors for significantly intense reflections: 0.0901
• Goodness-of-fit parameter for all reflections: 1.038
• Goodness-of-fit parameter for significantly intense reflections: 1.195
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No