Crystallography Open Database
- COD Home
- Accessing COD Data
- Add Your Data
- Documentation
Information card for entry 1505183
Preview
Coordinates | 1505183.cif |
---|---|
Original paper (by DOI) | HTML |
External links | ChemSpider |
Common name | caffeine 3-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)c1cc2ccccc2cc1O |
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 | 9.04 ± 0.009 Å |
b | 24.42 ± 0.02 Å |
c | 8.654 ± 0.008 Å |
α | 90° |
β | 117.015 ± 0.014° |
γ | 90° |
Cell volume | 1702 ± 3 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 | 0.1038 |
Residual factor for significantly intense reflections | 0.0631 |
Weighted residual factors for significantly intense reflections | 0.0972 |
Weighted residual factors for all reflections included in the refinement | 0.1011 |
Goodness-of-fit parameter for all reflections included in the refinement | 1.559 |
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. |
1505183.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. |
1505183.cif |
120071 | 2014-07-11 | Adding DOIs to range 1 structures. | 1505183.cif |
45393 | 2012-03-20 | ../uploads/cif-deposit/cod/cif Adding structures of 1505183 via cif-deposit CGI script. |
1505183.cif |
All data in the COD and the database itself are dedicated to the
public domain and licensed under the
CC0
License
.
Users of the data should acknowledge the original authors of the
structural data.