Crystallography Open Database
- COD Home
- Accessing COD Data
- Add Your Data
- Documentation
Information card for entry 2228963
Preview
| Coordinates | 2228963.cif |
|---|---|
| Structure factors | 2228963.hkl |
| Original IUCr paper | HTML |
| Common name | 4,9-Dioxa-1,3(1,2)-dibenzena-2(4,5)-1,3-oxazolidinacyclononaphane |
|---|---|
| Chemical name | 5-methyl-3,13,18-trioxa-5-azatetracyclo[17.4.0.0^2,6.0^7,12]tricosa- 1(19),7,9,11,20,22-hexaene |
| Formula | C20 H23 N O3 |
| Calculated formula | C20 H23 N O3 |
| SMILES | c12ccccc1[C@H]1[C@H](c3ccccc3OCCCCO2)N(CO1)C.c12ccccc1[C@@H]1[C@@H](c3ccccc3OCCCCO2)N(CO1)C |
| Title of publication | 4,9-Dioxa-1,3(1,2)-dibenzena-2(4,5)-1,3-oxazolidinacyclononaphane |
| Authors of publication | Balakrishnan, B.; Seshadri, P. R.; Purushothaman, S.; Raghunathan, R. |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2011 |
| Journal volume | 67 |
| Journal issue | 2 |
| Pages of publication | o469 |
| a | 9.5193 ± 0.0007 Å |
| b | 13.0996 ± 0.0008 Å |
| c | 13.6 ± 0.0009 Å |
| α | 90° |
| β | 96.704 ± 0.003° |
| γ | 90° |
| Cell volume | 1684.3 ± 0.2 Å3 |
| Cell temperature | 293 ± 2 K |
| Ambient diffraction temperature | 293 ± 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 | 0.0644 |
| Residual factor for significantly intense reflections | 0.0452 |
| Weighted residual factors for significantly intense reflections | 0.1255 |
| Weighted residual factors for all reflections included in the refinement | 0.1455 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.02 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 181210 (current) | 2016-04-03 | hkl/2/22/ (antanas@echidna) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 2/22/89. |
2228963.cif 2228963.hkl |
| 176789 | 2016-02-20 | cif/2/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 2/22. |
2228963.cif 2228963.hkl |
| 120072 | 2014-07-11 | Adding DOIs to range 2 structures. | 2228963.cif 2228963.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. | 2228963.cif 2228963.hkl |
| 26848 | 2011-09-28 | cif/2/, hkl/2/, html/ Reorganising CIFs of the range 2* into the "prefix-directory" tree. |
2228963.cif 2228963.hkl |
| 14261 | 2011-03-09 | Adding the Fobs data for the recenty deposited IUCr structrures. | 2228963.cif 2228963.hkl |
| 11981 | 2011-03-04 | ../uploads/cif-deposit/cod/cif Adding structures of 2228963 via cif-deposit CGI script. |
2228963.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.