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Information card for entry 7153265
Preview
Coordinates | 7153265.cif |
---|---|
Original paper (by DOI) | HTML |
Formula | C12 H17 Cl N O2 P |
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Calculated formula | C12 H17 Cl N O2 P |
SMILES | O1[P@](=O)([C@H](NC(C1)(C)C)C)c1cccc(c1)Cl.O1[P@@](=O)([C@@H](NC(C1)(C)C)C)c1cccc(c1)Cl |
Title of publication | Drug discovery: phosphinolactone, in vivo bioisostere of the lactol group. |
Authors of publication | Volle, Jean-Noël; Filippini, Damien; Krawczy, Bartlomiej; Kaloyanov, Nikolay; Van der Lee, Arie; Maurice, Tangui; Pirat, Jean-Luc; Virieux, David |
Journal of publication | Organic & biomolecular chemistry |
Year of publication | 2010 |
Journal volume | 8 |
Journal issue | 6 |
Pages of publication | 1438 - 1444 |
a | 8.11924 ± 0.00019 Å |
b | 10.0431 ± 0.0002 Å |
c | 16.0275 ± 0.0004 Å |
α | 90° |
β | 96.047 ± 0.002° |
γ | 90° |
Cell volume | 1299.65 ± 0.05 Å3 |
Cell temperature | 173 K |
Ambient diffraction temperature | 173 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 | 0.0373 |
Residual factor for significantly intense reflections | 0.0303 |
Weighted residual factors for all reflections | 0.0336 |
Weighted residual factors for significantly intense reflections | 0.0304 |
Weighted residual factors for all reflections included in the refinement | 0.0304 |
Goodness-of-fit parameter for all reflections included in the refinement | 1.0791 |
Diffraction radiation wavelength | 0.71073 Å |
Diffraction radiation type | MoKα |
Has coordinates | Yes |
Has disorder | No |
Has Fobs | No |
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The link is: https://www.crystallography.net/7153265.html
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Users of the data should acknowledge the original authors of the
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