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Information card for entry 4026375
Preview
Coordinates | 4026375.cif |
---|---|
Original paper (by DOI) | HTML |
Formula | C22 H24 Cl N2 O4 P |
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Calculated formula | C22 H24 Cl N2 O4 P |
SMILES | P(=O)(OCC)(OCC)C1=NN[C@]2([C@@H]1c1ccc(Cl)cc1)C(=O)c1ccccc1CC2.P(=O)(OCC)(OCC)C1=NN[C@@]2([C@H]1c1ccc(Cl)cc1)C(=O)c1ccccc1CC2 |
Title of publication | Highly Selective Synthesis of Pyrazole and Spiropyrazoline Phosphonates via Base-Assisted Reaction of the Bestmann-Ohira Reagent with Enones |
Authors of publication | Deepti Verma; Shaikh Mobin; Irishi N. N. Namboothiri |
Journal of publication | Journal of Organic Chemistry |
Year of publication | 2011 |
Journal volume | 76 |
Pages of publication | 4764 - 4770 |
a | 7.7469 ± 0.0003 Å |
b | 23.8598 ± 0.0007 Å |
c | 11.6208 ± 0.0004 Å |
α | 90° |
β | 92.848 ± 0.003° |
γ | 90° |
Cell volume | 2145.33 ± 0.13 Å3 |
Cell temperature | 150 ± 2 K |
Ambient diffraction temperature | 150 ± 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 | 0.0524 |
Residual factor for significantly intense reflections | 0.0383 |
Weighted residual factors for significantly intense reflections | 0.0951 |
Weighted residual factors for all reflections included in the refinement | 0.0988 |
Goodness-of-fit parameter for all reflections included in the refinement | 0.911 |
Diffraction radiation wavelength | 0.71073 Å |
Diffraction radiation type | MoKα |
Has coordinates | Yes |
Has disorder | No |
Has Fobs | No |
For the version history of this entry, please navigate to main COD server.
The link is: https://www.crystallography.net/4026375.html
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