Crystallography Open Database
- COD Home
- Accessing COD Data
- Add Your Data
- Documentation
Information card for entry 2226081
Preview
| Coordinates | 2226081.cif |
|---|---|
| Structure factors | 2226081.hkl |
| Original IUCr paper | HTML |
| External links | PubChem |
| Chemical name | Methyl 4-phenyl-1,2,3,3a,4,4a,5,12c- octahydronaphtho[1',2':3,2]furo[5,4-<i>b</i>]pyrrolizine-4a-carboxylate |
|---|---|
| Formula | C26 H25 N O3 |
| Calculated formula | C26 H25 N O3 |
| SMILES | O1c2ccc3ccccc3c2[C@@H]2[C@](C1)([C@@H]([C@H]1N2CCC1)c1ccccc1)C(=O)OC.O1c2ccc3ccccc3c2[C@H]2[C@@](C1)([C@H]([C@@H]1N2CCC1)c1ccccc1)C(=O)OC |
| Title of publication | Methyl 4-phenyl-1,2,3,3a,4,4a,5,12c-octahydronaphtho[1',2':3,2]furo[5,4-<i>b</i>]pyrrolizine-4a-carboxylate |
| Authors of publication | Selvanayagam, S.; Sridhar, B.; Ravikumar, K.; Kathiravan, S.; Raghunathan, R. |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2010 |
| Journal volume | 66 |
| Journal issue | 6 |
| Pages of publication | o1345 |
| a | 15.0117 ± 0.0012 Å |
| b | 13.3421 ± 0.0011 Å |
| c | 20.0242 ± 0.0016 Å |
| α | 90° |
| β | 90° |
| γ | 90° |
| Cell volume | 4010.6 ± 0.6 Å3 |
| Cell temperature | 292 ± 2 K |
| Ambient diffraction temperature | 292 ± 2 K |
| Number of distinct elements | 4 |
| Space group number | 61 |
| Hermann-Mauguin space group symbol | P b c a |
| Hall space group symbol | -P 2ac 2ab |
| Residual factor for all reflections | 0.0577 |
| Residual factor for significantly intense reflections | 0.047 |
| Weighted residual factors for significantly intense reflections | 0.1256 |
| Weighted residual factors for all reflections included in the refinement | 0.1338 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.04 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301805 (current) | 2025-08-19 | Add cross-references to PubChem compounds in COD range 2/22 Each referenced PubChem compound corresponds to the full crystal structure. |
2226081.cif 2226081.hkl |
| 181181 | 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 2/22/60. |
2226081.cif 2226081.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. |
2226081.cif 2226081.hkl |
| 120072 | 2014-07-11 | Adding DOIs to range 2 structures. | 2226081.cif 2226081.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. | 2226081.cif 2226081.hkl |
| 26848 | 2011-09-28 | cif/2/, hkl/2/, html/ Reorganising CIFs of the range 2* into the "prefix-directory" tree. |
2226081.cif 2226081.hkl |
| 1452 | 2010-10-08 | hkl/ Adding Fobs data for the recent IUCr structure deposition. NB. This revision is recomitted anew after it appeared that in the original COD repository revision file '1452' was corrupt. |
2226081.cif 2226081.hkl |
| 1284 | 2010-08-08 | cif/2/ Adding the processed IUCr 2010 June and July CIFs. |
2226081.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.