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Information card for entry 4115848
Preview
Coordinates | 4115848.cif |
---|---|
Original paper (by DOI) | HTML |
Formula | C28 H40 N O6 P |
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Calculated formula | C28 H40 N O6 P |
SMILES | P1(=O)(Oc2c(Cc3c(O1)c(cc(c3)C)C(C)(C)C)cc(cc2C(C)(C)C)C)[O-].OC(=O)[C@H]1[NH2+]CCC1 |
Title of publication | Very Strong C-H...O, N-H...O, and O-H...O Hydrogen Bonds Involving a Cyclic Phosphate |
Authors of publication | K. C. Kumara Swamy; Sudha Kumaraswamy; Praveen Kommana |
Journal of publication | Journal of the American Chemical Society |
Year of publication | 2001 |
Journal volume | 123 |
Pages of publication | 12642 - 12649 |
a | 14.647 ± 0.003 Å |
b | 10.056 ± 0.002 Å |
c | 19.454 ± 0.003 Å |
α | 90° |
β | 96.998 ± 0.01° |
γ | 90° |
Cell volume | 2844 ± 0.9 Å3 |
Cell temperature | 293 ± 2 K |
Ambient diffraction temperature | 293 ± 2 K |
Number of distinct elements | 5 |
Space group number | 4 |
Hermann-Mauguin space group symbol | P 1 21 1 |
Hall space group symbol | P 2yb |
Residual factor for all reflections | 0.0739 |
Residual factor for significantly intense reflections | 0.0434 |
Weighted residual factors for significantly intense reflections | 0.1104 |
Weighted residual factors for all reflections included in the refinement | 0.1392 |
Goodness-of-fit parameter for all reflections included in the refinement | 1.07 |
Diffraction radiation wavelength | 0.71073 Å |
Diffraction radiation type | MoKα |
Has coordinates | Yes |
Has disorder | No |
Has Fobs | No |
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