Crystallography Open Database
- COD Home
- Accessing COD Data
- Add Your Data
- Documentation
Information card for entry 2237304
Preview
| Coordinates | 2237304.cif |
|---|---|
| Structure factors | 2237304.hkl |
| Original IUCr paper | HTML |
| External links | ChemSpider |
| Chemical name | 4-Hydroxy-1-methyl-3-phenylquinolin-2(1<i>H</i>)-one |
|---|---|
| Formula | C16 H13 N O2 |
| Calculated formula | C16 H13 N O2 |
| SMILES | n1(c2ccccc2c(O)c(c1=O)c1ccccc1)C |
| Title of publication | 4-Hydroxy-1-methyl-3-phenylquinolin-2(1<i>H</i>)-one |
| Authors of publication | Kafka, Stanislav; Pevec, Andrej; Proisl, Karel; Kimmel, Roman; Košmrlj, Janez |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2013 |
| Journal volume | 69 |
| Journal issue | 2 |
| Pages of publication | o231 |
| a | 6.1787 ± 0.0002 Å |
| b | 8.2696 ± 0.0002 Å |
| c | 12.3665 ± 0.0004 Å |
| α | 90° |
| β | 101.632 ± 0.002° |
| γ | 90° |
| Cell volume | 618.89 ± 0.03 Å3 |
| Cell temperature | 293 ± 2 K |
| Ambient diffraction temperature | 293 ± 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 | 0.0503 |
| Residual factor for significantly intense reflections | 0.0393 |
| Weighted residual factors for significantly intense reflections | 0.0942 |
| Weighted residual factors for all reflections included in the refinement | 0.1023 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.018 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 201979 (current) | 2017-10-13 | cif/2/ Marking COD entries in range 2/23 that are known to be related to ChemSpider entries using the _cod_related_entry data loop. |
2237304.cif 2237304.hkl |
| 181295 | 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 2/23/73. |
2237304.cif 2237304.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. |
2237304.cif 2237304.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. | 2237304.cif 2237304.hkl |
| 75609 | 2013-03-10 | hkl/ (saulius@koala.ibt.lt) Adding newly assigned range 2 Fobs files. |
2237304.cif 2237304.hkl |
| 75311 | 2013-03-09 | cif/ Adding structures of 2237304 via cif-deposit CGI script. |
2237304.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.