Crystallography Open Database
- COD Home
- Accessing COD Data
- Add Your Data
- Documentation
Information card for entry 2238375
Preview
| Coordinates | 2238375.cif |
|---|---|
| Structure factors | 2238375.hkl |
| Original IUCr paper | HTML |
| Chemical name | Methyl 3'-benzyl-4'-(2-chlorophenyl)-1'-methyl-2-oxospiro[indoline-3,2'-pyrrolidine]-3'-carboxylate |
|---|---|
| Formula | C27 H25 Cl N2 O3 |
| Calculated formula | C27 H25 Cl N2 O3 |
| SMILES | Clc1ccccc1[C@@H]1CN([C@]2([C@@]1(Cc1ccccc1)C(=O)OC)c1ccccc1NC2=O)C.Clc1ccccc1[C@H]1CN([C@@]2([C@]1(Cc1ccccc1)C(=O)OC)c1ccccc1NC2=O)C |
| Title of publication | Methyl 3'-benzyl-4'-(2-chlorophenyl)-1'-methyl-2-oxospiro[indoline-3,2'-pyrrolidine]-3'-carboxylate |
| Authors of publication | Anuradha, T.; Devaraj, A.; Seshadri, P. R.; Bakthadoss, M. |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2013 |
| Journal volume | 69 |
| Journal issue | 8 |
| Pages of publication | o1214 |
| a | 13.0887 ± 0.0006 Å |
| b | 14.0869 ± 0.0007 Å |
| c | 13.3521 ± 0.0007 Å |
| α | 90° |
| β | 113.524 ± 0.002° |
| γ | 90° |
| Cell volume | 2257.3 ± 0.2 Å3 |
| Cell temperature | 293 ± 2 K |
| Ambient diffraction temperature | 293 ± 2 K |
| Number of distinct elements | 5 |
| Space group number | 14 |
| Hermann-Mauguin space group symbol | P 1 21/n 1 |
| Hall space group symbol | -P 2yn |
| Residual factor for all reflections | 0.068 |
| Residual factor for significantly intense reflections | 0.0439 |
| Weighted residual factors for significantly intense reflections | 0.1078 |
| Weighted residual factors for all reflections included in the refinement | 0.1221 |
| Goodness-of-fit parameter for all reflections included in the refinement | 0.981 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 181305 (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 2/23/83. |
2238375.cif 2238375.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. |
2238375.cif 2238375.hkl |
| 89416 | 2013-10-25 | cif/ (saulius@koala.ibt.lt) Adding links pointing to FOBS data to the recently deposited structures from IUCr. |
2238375.cif 2238375.hkl |
| 89414 | 2013-10-24 | cod/ (saulius@koala.ibt.lt) Adding FOBS data for the recently deposited IUCr structures. |
2238375.cif 2238375.hkl |
| 88218 | 2013-09-04 | cif/ Adding structures of 2238375 via cif-deposit CGI script. |
2238375.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.