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Information card for entry 1505182
Preview
| Coordinates | 1505182.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | ChemSpider |
| Common name | caffeine 1-hydroxy-2-naphthoic acid |
|---|---|
| Formula | C19 H18 N4 O5 |
| Calculated formula | C19 H18 N4 O5 |
| SMILES | O=C1N(C)C(=O)N(C)c2ncn(C)c12.OC(=O)c1c(O)c2ccccc2cc1 |
| Title of publication | Co-Crystals of Caffeine and Hydroxy-2-naphthoic Acids: Unusual Formation of the Carboxylic Acid Dimer in the Presence of a Heterosynthon |
| Authors of publication | Bučar, Dejan-Krešimir; Henry, Rodger F.; Lou, Xiaochun; Duerst, Richard W.; Borchardt, Thomas B.; MacGillivray, Leonard R.; Zhang, Geoff G. Z. |
| Journal of publication | Molecular Pharmaceutics |
| Year of publication | 2007 |
| Journal volume | 4 |
| Journal issue | 3 |
| Pages of publication | 339 |
| a | 7.6063 ± 0.0017 Å |
| b | 14.042 ± 0.003 Å |
| c | 16.327 ± 0.004 Å |
| α | 90° |
| β | 94.03 ± 0.004° |
| γ | 90° |
| Cell volume | 1739.5 ± 0.7 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/n 1 |
| Hall space group symbol | -P 2yn |
| Residual factor for all reflections | 0.1198 |
| Residual factor for significantly intense reflections | 0.0926 |
| Weighted residual factors for significantly intense reflections | 0.204 |
| Weighted residual factors for all reflections included in the refinement | 0.2166 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.258 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| 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. |
1505182.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. |
1505182.cif |
| 120071 | 2014-07-11 | Adding DOIs to range 1 structures. | 1505182.cif |
| 45392 | 2012-03-20 | ../uploads/cif-deposit/cod/cif Adding structures of 1505182 via cif-deposit CGI script. |
1505182.cif |
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