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Information card for entry 1505176
Preview
| Coordinates | 1505176.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | ChemSpider |
| Common name | theophylline:1-hydroxy-2-naphthoic acid cocrystal (1:1) |
|---|---|
| Chemical name | theophylline 1-hydroxy-2-naphthoic acid |
| Formula | C18 H16 N4 O5 |
| Calculated formula | C18 H16 N4 O5 |
| SMILES | c1[nH]c2c(n1)N(C)C(=O)N(C)C2=O.c1(c(c2ccccc2cc1)O)C(=O)O |
| Title of publication | The Salt−Cocrystal Continuum: The Influence of Crystal Structure on Ionization State |
| Authors of publication | Childs, Scott L.; Stahly, G. Patrick; Park, Aeri |
| Journal of publication | Molecular Pharmaceutics |
| Year of publication | 2007 |
| Journal volume | 4 |
| Journal issue | 3 |
| Pages of publication | 323 |
| a | 11.814 ± 0.003 Å |
| b | 31.707 ± 0.008 Å |
| c | 8.92 ± 0.002 Å |
| α | 90° |
| β | 98.072 ± 0.007° |
| γ | 90° |
| Cell volume | 3308.2 ± 1.4 Å3 |
| Cell temperature | 173 ± 2 K |
| Ambient diffraction temperature | 173 ± 2 K |
| Number of distinct elements | 4 |
| 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 | 0.1865 |
| Residual factor for significantly intense reflections | 0.0689 |
| Weighted residual factors for significantly intense reflections | 0.1536 |
| Weighted residual factors for all reflections included in the refinement | 0.2098 |
| Goodness-of-fit parameter for all reflections included in the refinement | 0.909 |
| Diffraction radiation wavelength | 1.54178 Å |
| Diffraction radiation type | CuKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 201954 (current) | 2017-10-13 | cif/ Marking COD entries in range 1 that are known to be related to ChemSpider entries using the _cod_related_entry data loop. |
1505176.cif |
| 176729 | 2016-02-18 | cif/ (antanas@echidna.ibt.lt) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 1. |
1505176.cif |
| 120071 | 2014-07-11 | Adding DOIs to range 1 structures. | 1505176.cif |
| 86277 | 2013-05-20 | smi/1 Adding SMILES of different N-containing compounds in subdir 1 |
1505176.cif |
| 45391 | 2012-03-20 | ../uploads/cif-deposit/cod/cif Adding structures of 1505174, 1505175, 1505176, 1505177, 1505178, 1505179, 1505180, 1505181 via cif-deposit CGI script. |
1505176.cif |
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Users of the data should acknowledge the original authors of the
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