Crystallography Open Database
- COD Home
- Accessing COD Data
- Add Your Data
- Documentation
Information card for entry 1502551
Preview
| Coordinates | 1502551.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C30 H29 N O6 |
|---|---|
| Calculated formula | C30 H29 N O6 |
| SMILES | O=C([C@@H]1[C@@H](N=C(C1(C(=O)OCC)C(=O)OCC)c1ccc(OC)cc1)c1ccccc1)c1ccccc1.O=C([C@H]1[C@H](N=C(C1(C(=O)OCC)C(=O)OCC)c1ccc(OC)cc1)c1ccccc1)c1ccccc1 |
| Title of publication | Highly diastereoselective synthesis of 1-pyrrolines via SnCl4-promoted [3 + 2] cycloaddition between activated donor-acceptor cyclopropanes and nitriles. |
| Authors of publication | Sathishkannan, Gopal; Srinivasan, Kannupal |
| Journal of publication | Organic letters |
| Year of publication | 2011 |
| Journal volume | 13 |
| Journal issue | 22 |
| Pages of publication | 6002 - 6005 |
| a | 17.41 ± 0.0006 Å |
| b | 62.6791 ± 0.0016 Å |
| c | 9.6861 ± 0.0002 Å |
| α | 90° |
| β | 90° |
| γ | 90° |
| Cell volume | 10569.9 ± 0.5 Å3 |
| Cell temperature | 296 ± 2 K |
| Ambient diffraction temperature | 296 ± 2 K |
| Number of distinct elements | 4 |
| Space group number | 43 |
| Hermann-Mauguin space group symbol | F d d 2 |
| Hall space group symbol | F 2 -2d |
| Residual factor for all reflections | 0.0333 |
| Residual factor for significantly intense reflections | 0.0288 |
| Weighted residual factors for significantly intense reflections | 0.0673 |
| Weighted residual factors for all reflections included in the refinement | 0.0731 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.073 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 176729 (current) | 2016-02-18 | cif/ (antanas@echidna.ibt.lt) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 1. |
1502551.cif |
| 91932 | 2013-12-28 | cif/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the range 1 CIFs. |
1502551.cif |
| 35911 | 2012-02-28 | cif/ Reorganising ranges 1, 3, 5, 6 and 8 into a prefix-directory tree. |
1502551.cif |
| 35840 | 2012-02-26 | ../uploads/cif-deposit/cod/cif Adding structures of 1502551 via cif-deposit CGI script. |
1502551.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.