Crystallography Open Database
- COD Home
- Accessing COD Data
- Add Your Data
- Documentation
Information card for entry 2236829
Preview
| Coordinates | 2236829.cif |
|---|---|
| Structure factors | 2236829.hkl |
| Original IUCr paper | HTML |
| External links | PubChem |
| Chemical name | 4-(2-Bromophenyl)-2-phenylpyrano[3,2-<i>c</i>]chromen-5(4<i>H</i>)-one |
|---|---|
| Formula | C24 H15 Br O3 |
| Calculated formula | C24 H15 Br O3 |
| SMILES | Brc1c(C2c3c(OC(=C2)c2ccccc2)c2ccccc2oc3=O)cccc1 |
| Title of publication | 4-(2-Bromophenyl)-2-phenylpyrano[3,2-<i>c</i>]chromen-5(4<i>H</i>)-one |
| Authors of publication | Gohain, Mukut; Loganathan, Nagarajan; Bezuidenhoudt, Barend C. B.; Roodt, Andreas |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2012 |
| Journal volume | 68 |
| Journal issue | 12 |
| Pages of publication | o3279 - o3280 |
| a | 11.5959 ± 0.0002 Å |
| b | 17.789 ± 0.0004 Å |
| c | 8.761 ± 0.0002 Å |
| α | 90° |
| β | 97.06 ± 0.001° |
| γ | 90° |
| Cell volume | 1793.51 ± 0.07 Å3 |
| Cell temperature | 100 ± 2 K |
| Ambient diffraction temperature | 100 ± 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 | 0.0311 |
| Residual factor for significantly intense reflections | 0.0269 |
| Weighted residual factors for significantly intense reflections | 0.0662 |
| Weighted residual factors for all reflections included in the refinement | 0.0681 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.054 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301806 (current) | 2025-08-19 | Add cross-references to PubChem compounds in COD range 2/23 Each referenced PubChem compound corresponds to the full crystal structure. |
2236829.cif 2236829.hkl |
| 181290 | 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 2/23/68. |
2236829.cif 2236829.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. |
2236829.cif 2236829.hkl |
| 120072 | 2014-07-11 | Adding DOIs to range 2 structures. | 2236829.cif 2236829.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. | 2236829.cif 2236829.hkl |
| 74188 | 2013-02-22 | hkl/ Adding the rest of the Fobs data for the structures publishe din the IUCr journals in 2012 and in January of 2013. |
2236829.cif 2236829.hkl |
| 71079 | 2013-01-18 | cif/ Adding structures of 2236829 via cif-deposit CGI script. |
2236829.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.