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Information card for entry 2235895
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| Coordinates | 2235895.cif |
|---|---|
| Structure factors | 2235895.hkl |
| Original IUCr paper | HTML |
| Common name | 3-Carboxyphenylboronic acid‒theophylline (1/1) |
|---|---|
| Chemical name | 3-(Dihydroxyboranyl)benzoic acid‒1,3-dimethyl-7<i>H</i>-purine-2,6-dione (1/1) |
| Formula | C14 H15 B N4 O6 |
| Calculated formula | C14 H15 B N4 O6 |
| SMILES | C(=O)(c1cccc(c1)B(O)O)O.c12c(C(=O)N(C(=O)N2C)C)[nH]cn1 |
| Title of publication | 3-Carboxyphenylboronic acid‒theophylline (1/1) |
| Authors of publication | Dyulgerov, Ventsi; Nikolova, Rositsa P.; Dimova, Louiza T.; Shivachev, Boris L. |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2012 |
| Journal volume | 68 |
| Journal issue | 8 |
| Pages of publication | o2320 |
| a | 13.185 ± 0.004 Å |
| b | 9.189 ± 0.003 Å |
| c | 13.287 ± 0.004 Å |
| α | 90° |
| β | 109.04 ± 0.03° |
| γ | 90° |
| Cell volume | 1521.7 ± 0.9 Å3 |
| Cell temperature | 290 ± 2 K |
| Ambient diffraction temperature | 290 ± 2 K |
| Number of distinct elements | 5 |
| 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 | 0.0825 |
| Residual factor for significantly intense reflections | 0.0496 |
| Weighted residual factors for significantly intense reflections | 0.1275 |
| Weighted residual factors for all reflections included in the refinement | 0.145 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.032 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 181280 (current) | 2016-04-03 | hkl/2/23/ (antanas@echidna) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 2/23/58. |
2235895.cif 2235895.hkl |
| 176798 | 2016-02-21 | cif/2/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 2/23. |
2235895.cif 2235895.hkl |
| 120072 | 2014-07-11 | Adding DOIs to range 2 structures. | 2235895.cif 2235895.hkl |
| 88064 | 2013-08-29 | Adding _cod_database_fobs_code data item to all COD CIFs that have Fobs deposited and did not have this data item yet. | 2235895.cif 2235895.hkl |
| 66590 | 2012-09-11 | hkl/ Adding assigned .htl files for the most recent IUCr data depositions. |
2235895.cif 2235895.hkl |
| 65971 | 2012-09-06 | cif/ Adding structures of 2235895 via cif-deposit CGI script. |
2235895.cif |
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Users of the data should acknowledge the original authors of the
structural data.