Crystallography Open Database
- COD Home
- Accessing COD Data
- Add Your Data
- Documentation
Information card for entry 2237117
Preview
| Coordinates | 2237117.cif |
|---|---|
| Structure factors | 2237117.hkl |
| Original IUCr paper | HTML |
| Chemical name | Ethyl 27-oxo-15-oxa-2,20- diazahexacyclo[18.6.1.0^1,8^.0^2,6^.0^9,14^.0^21,26^]heptacosa- 9,11,13,21,23,25-hexaene-7-carboxylate |
|---|---|
| Formula | C27 H30 N2 O4 |
| Calculated formula | C27 H30 N2 O4 |
| SMILES | CCOC(=O)[C@H]1[C@@H]2CCCN2[C@]23[C@@H]1c1ccccc1OCCCCN(C2=O)c1c3cccc1.CCOC(=O)[C@@H]1[C@H]2CCCN2[C@@]23[C@H]1c1ccccc1OCCCCN(C2=O)c1c3cccc1 |
| Title of publication | Ethyl 27-oxo-15-oxa-2,20-diazahexacyclo[18.6.1.0^1,8^.0^2,6^.0^9,14^.0^21,26^]heptacosa-9,11,13,21,23,25-hexaene-7-carboxylate |
| Authors of publication | Narayanan, Sibi; Srinivasan, Thothadri; Purushothaman, Santhanagopalan; Raghunathan, Raghavachary; Velmurugan, Devadasan |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2013 |
| Journal volume | 69 |
| Journal issue | 1 |
| Pages of publication | o23 - o24 |
| a | 8.9327 ± 0.0005 Å |
| b | 10.0068 ± 0.0005 Å |
| c | 14.6379 ± 0.0011 Å |
| α | 103.988 ± 0.004° |
| β | 95.023 ± 0.004° |
| γ | 113.775 ± 0.003° |
| Cell volume | 1136.41 ± 0.13 Å3 |
| Cell temperature | 293 ± 2 K |
| Ambient diffraction temperature | 293 ± 2 K |
| Number of distinct elements | 4 |
| Space group number | 2 |
| Hermann-Mauguin space group symbol | P -1 |
| Hall space group symbol | -P 1 |
| Residual factor for all reflections | 0.0588 |
| Residual factor for significantly intense reflections | 0.0454 |
| Weighted residual factors for significantly intense reflections | 0.1161 |
| Weighted residual factors for all reflections included in the refinement | 0.125 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.078 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | Yes |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 181293 (current) | 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 2/23/71. |
2237117.cif 2237117.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. |
2237117.cif 2237117.hkl |
| 120072 | 2014-07-11 | Adding DOIs to range 2 structures. | 2237117.cif 2237117.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. | 2237117.cif 2237117.hkl |
| 75609 | 2013-03-10 | hkl/ (saulius@koala.ibt.lt) Adding newly assigned range 2 Fobs files. |
2237117.cif 2237117.hkl |
| 73326 | 2013-02-20 | cif/ Adding structures of 2237117 via cif-deposit CGI script. |
2237117.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.