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Information card for entry 4028784
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| Coordinates | 4028784.cif |
|---|---|
| Structure factors | 4028784.hkl |
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C14 H10 N2 O5 |
|---|---|
| Calculated formula | C14 H10 N2 O5 |
| SMILES | O=N(=O)c1ccc(cc1)C(=O)Nc1ccccc1C(=O)O |
| Title of publication | Substituent Effects on Energetics of Peptide-Carboxylate Hydrogen Bonds as Studied by 1H NMR Spectroscopy: Implications for Enzyme Catalysis |
| Authors of publication | Bright U. Emenike; Albert Tianxiang Liu; Elsy P. Naveo; John D. Roberts |
| Journal of publication | Journal of Organic Chemistry |
| Year of publication | 2013 |
| Journal volume | 78 |
| Pages of publication | 11765 - 11771 |
| a | 27.6966 ± 0.0011 Å |
| b | 4.8683 ± 0.0002 Å |
| c | 21.0108 ± 0.0009 Å |
| α | 90° |
| β | 118.152 ± 0.002° |
| γ | 90° |
| Cell volume | 2497.85 ± 0.18 Å3 |
| Cell temperature | 100 K |
| Ambient diffraction temperature | 100 K |
| Number of distinct elements | 4 |
| Space group number | 15 |
| Hermann-Mauguin space group symbol | C 1 2/c 1 |
| Hall space group symbol | -C 2yc |
| Residual factor for all reflections | 0.0989 |
| Residual factor for significantly intense reflections | 0.0708 |
| Weighted residual factors for significantly intense reflections | 0.0909 |
| Weighted residual factors for all reflections included in the refinement | 0.0923 |
| Goodness-of-fit parameter for all reflections included in the refinement | 3.508 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301812 (current) | 2025-08-19 | Add cross-references to PubChem compounds in COD range 4/02/ Each referenced PubChem compound corresponds to the full crystal structure. |
4028784.cif 4028784.hkl |
| 181926 | 2016-04-07 | hkl/4/ (antanas@echidna.ibt.lt) Adding svn headers to multiple entries in subrange 4/02. |
4028784.cif 4028784.hkl |
| 180708 | 2016-04-02 | hkl/ (antanas@echidna.ibt.lt) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 4. |
4028784.cif 4028784.hkl |
| 180700 | 2016-04-02 | cod/ (antanas@echidna.ibt.lt) Setting the 'svn:keywords' property for all '*.hkl' files that were previously unaffected by this property. |
4028784.cif 4028784.hkl |
| 178466 | 2016-03-21 | cif/4/02/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/02/87. |
4028784.cif 4028784.hkl |
| 103164 | 2014-02-25 | hkl/4 Adding Fobs files for entries coming from J. Org. Chem. and Inorg. Chem. 2013 |
4028784.cif 4028784.hkl |
| 95564 | 2014-01-28 | cif/ Adding structures of 4028784 via cif-deposit CGI script. |
4028784.cif |
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Users of the data should acknowledge the original authors of the
structural data.