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Information card for entry 4022026
Preview
Coordinates | 4022026.cif |
---|---|
Original paper (by DOI) | HTML |
Chemical name | 5-Methyl-2-phenyl-4-(trimethylphosphoranylidene)-2,4- dihydro-3H-pyrazol-3-one |
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Formula | C13 H17 N2 O P |
Calculated formula | C13 H17 N2 O P |
SMILES | C1(=O)C(C(=NN1c1ccccc1)C)=P(C)(C)C |
Title of publication | A Representative of P,P,P-Trihalogenylides: Synthesis and Structure |
Authors of publication | Anatoliy P. Marchenko; Georgyi N. Koidan; Aleksandr N. Kostyuk; Andrei A. Tolmachev; Evgenij G. Kapustin; Aleksandr M. Pinchuk |
Journal of publication | Journal of Organic Chemistry |
Year of publication | 2006 |
Journal volume | 71 |
Pages of publication | 8633 - 8636 |
a | 17.987 ± 0.004 Å |
b | 11.679 ± 0.002 Å |
c | 13.663 ± 0.003 Å |
α | 90° |
β | 111.21 ± 0.03° |
γ | 90° |
Cell volume | 2675.8 ± 1 Å3 |
Cell temperature | 293 ± 2 K |
Ambient diffraction temperature | 293 ± 2 K |
Number of distinct elements | 5 |
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 | 0.086 |
Residual factor for significantly intense reflections | 0.0557 |
Weighted residual factors for significantly intense reflections | 0.134 |
Weighted residual factors for all reflections included in the refinement | 0.1479 |
Goodness-of-fit parameter for all reflections included in the refinement | 1.017 |
Diffraction radiation wavelength | 1.54178 Å |
Diffraction radiation type | CuKα |
Has coordinates | Yes |
Has disorder | No |
Has Fobs | No |
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