Crystallography Open Database
- COD Home
- Accessing COD Data
- Add Your Data
- Documentation
Information card for entry 4503559
Preview
Coordinates | 4503559.cif |
---|---|
Original paper (by DOI) | HTML |
Formula | C19 H24 N2 O3 |
---|---|
Calculated formula | C19 H24 N2 O3 |
SMILES | O=C(O)[C@@H](C)c1ccc(cc1)CC(C)C.O=C(N)c1cnccc1 |
Title of publication | Applying Hot-Stage Microscopy to Co-Crystal Screening: A Study of Nicotinamide with Seven Active Pharmaceutical Ingredients |
Authors of publication | Berry, David J.; Seaton, Colin C.; Clegg, William; Harrington, Ross W.; Coles, Simon J.; Horton, Peter N.; Hursthouse, Michael B.; Storey, Richard; Jones, William; Friščić, Tomislav; Blagden, Nicholas |
Journal of publication | Crystal Growth & Design |
Year of publication | 2008 |
Journal volume | 8 |
Journal issue | 5 |
Pages of publication | 1697 |
a | 5.411 ± 0.0006 Å |
b | 55.883 ± 0.006 Å |
c | 11.9006 ± 0.0013 Å |
α | 90° |
β | 90.004 ± 0.002° |
γ | 90° |
Cell volume | 3598.5 ± 0.7 Å3 |
Cell temperature | 120 ± 2 K |
Ambient diffraction temperature | 120 ± 2 K |
Number of distinct elements | 4 |
Space group number | 4 |
Hermann-Mauguin space group symbol | P 1 21 1 |
Hall space group symbol | P 2yb |
Residual factor for all reflections | 0.0582 |
Residual factor for significantly intense reflections | 0.0507 |
Weighted residual factors for significantly intense reflections | 0.1331 |
Weighted residual factors for all reflections included in the refinement | 0.138 |
Goodness-of-fit parameter for all reflections included in the refinement | 1.052 |
Diffraction radiation wavelength | 0.6926 Å |
Diffraction radiation type | synchrotron |
Has coordinates | Yes |
Has disorder | No |
Has Fobs | No |
Revision | Date | Message | Files |
---|---|---|---|
179569 (current) | 2016-03-24 | cif/4/50/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/50/35. |
4503559.cif |
120110 | 2014-07-12 | Adding DOIs to range 4/50 structures. | 4503559.cif |
41627 | 2012-03-13 | ../uploads/cif-deposit/cod/cif Adding structures of 4503558, 4503559, 4503560 via cif-deposit CGI script. |
4503559.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.