Crystallography Open Database
- COD Home
- Accessing COD Data
- Add Your Data
- Documentation
Information card for entry 2237296
Preview
| Coordinates | 2237296.cif |
|---|---|
| Structure factors | 2237296.hkl |
| Original IUCr paper | HTML |
| Chemical name | (4<i>R</i>*,4a<i>R</i>*,7a<i>S</i>*)-5-Oxo-6-phenyl-4a,5,6,7,7a,8-hexahydro-4<i>H</i>-furo[2,3-<i>f</i>]isoindole-4-carboxylic acid |
|---|---|
| Formula | C17 H15 N O4 |
| Calculated formula | C17 H15 N O4 |
| SMILES | o1ccc2c1C[C@H]1[C@H]([C@H]2C(=O)O)C(=O)N(c2ccccc2)C1.o1ccc2c1C[C@@H]1[C@@H]([C@@H]2C(=O)O)C(=O)N(c2ccccc2)C1 |
| Title of publication | (4<i>R</i>*,4a<i>R</i>*,7a<i>S</i>*)-5-Oxo-6-phenyl-4a,5,6,7,7a,8-hexahydro-4<i>H</i>-furo[2,3-<i>f</i>]isoindole-4-carboxylic acid |
| Authors of publication | Horak, Yuriy I.; Lytvyn, Roman Z.; Zubkov, Fedor I.; Nikitina, Eugeniya V.; Homza, Yuriy V.; Lis, Tadeusz; Kinzhybalo, Vasyl; Obushak, Mykola D. |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2013 |
| Journal volume | 69 |
| Journal issue | 2 |
| Pages of publication | o273 - o274 |
| a | 12.107 ± 0.004 Å |
| b | 16.945 ± 0.005 Å |
| c | 27.37 ± 0.009 Å |
| α | 90° |
| β | 90° |
| γ | 90° |
| Cell volume | 5615 ± 3 Å3 |
| Cell temperature | 120 ± 2 K |
| Ambient diffraction temperature | 120 ± 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 | 0.0658 |
| Residual factor for significantly intense reflections | 0.044 |
| Weighted residual factors for significantly intense reflections | 0.1192 |
| Weighted residual factors for all reflections included in the refinement | 0.1272 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.029 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 181294 (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 2/23/72. |
2237296.cif 2237296.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. |
2237296.cif 2237296.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. | 2237296.cif 2237296.hkl |
| 75609 | 2013-03-10 | hkl/ (saulius@koala.ibt.lt) Adding newly assigned range 2 Fobs files. |
2237296.cif 2237296.hkl |
| 75296 | 2013-03-09 | cif/ Adding structures of 2237296 via cif-deposit CGI script. |
2237296.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.