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Information card for entry 4317744
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Coordinates | 4317744.cif |
---|---|
Original paper (by DOI) | HTML |
External links | ChemSpider |
Formula | C23 H26 N O3 P |
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Calculated formula | C23 H26 N O3 P |
SMILES | P(c1ccccc1C(=O)[O-])(c1ccccc1)c1ccccc1.[NH2+](CC)CC |
Title of publication | P-O Donor Action from Carboxylate Anions with Phosphorus in the Presence of Hydrogen Bonding. A Model for Phosphoryl-Transfer Enzymes1 |
Authors of publication | A. Chandrasekaran; Roberta O. Day; Robert R. Holmes |
Journal of publication | Inorganic Chemistry |
Year of publication | 2002 |
Journal volume | 41 |
Pages of publication | 1645 - 1651 |
a | 9.321 ± 0.0002 Å |
b | 14.7405 ± 0.0002 Å |
c | 15.5067 ± 0.0004 Å |
α | 90° |
β | 100.871 ± 0.0008° |
γ | 90° |
Cell volume | 2092.33 ± 0.08 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/n 1 |
Hall space group symbol | -P 2yn |
Residual factor for all reflections | 0.0537 |
Residual factor for significantly intense reflections | 0.0392 |
Weighted residual factors for significantly intense reflections | 0.0938 |
Weighted residual factors for all reflections included in the refinement | 0.1024 |
Goodness-of-fit parameter for all reflections included in the refinement | 1.029 |
Diffraction radiation wavelength | 0.71073 Å |
Diffraction radiation type | MoKα |
Has coordinates | Yes |
Has disorder | No |
Has Fobs | No |
Revision | Date | Message | Files |
---|---|---|---|
201982 (current) | 2017-10-13 | cif/ Marking COD entries in range 4 that are known to be related to ChemSpider entries using the _cod_related_entry data loop. |
4317744.cif |
179257 | 2016-03-23 | cif/4/31/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/31/77. |
4317744.cif |
120093 | 2014-07-12 | Adding DOIs to range 4/31 structures. | 4317744.cif |
34330 | 2012-02-24 | cif/4/ Reorganising CIF range 4 into a prefix tree. |
4317744.cif |
14022 | 2011-03-07 | ../uploads/cif-deposit/cod/cif Adding structures of 4317744 via cif-deposit CGI script. |
4317744.cif |
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Users of the data should acknowledge the original authors of the
structural data.