Crystallography Open Database
- COD Home
- Accessing COD Data
- Add Your Data
- Documentation
Information card for entry 1503827
Preview
| Coordinates | 1503827.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | ChemSpider |
| Chemical name | (2S,3R)-dimethyl 2-nitro-3-(4-nitrophenyl)cyclopropane-1,1-dicarboxylate |
|---|---|
| Formula | C13 H12 N2 O8 |
| Calculated formula | C13 H12 N2 O8 |
| SMILES | c1c(N(=O)=O)ccc([C@@H]2C(C(=O)OC)([C@H]2N(=O)=O)C(=O)OC)c1 |
| Title of publication | Highly enantioselective synthesis of nitrocyclopropanes via organocatalytic conjugate addition of bromomalonate to alpha,beta-unsaturated nitroalkenes. |
| Authors of publication | Xuan, Yi-Ning; Nie, Shao-Zhen; Dong, Li-Ting; Zhang, Jun-Min; Yan, Ming |
| Journal of publication | Organic letters |
| Year of publication | 2009 |
| Journal volume | 11 |
| Journal issue | 7 |
| Pages of publication | 1583 - 1586 |
| a | 7.5881 ± 0.0001 Å |
| b | 12.1836 ± 0.0001 Å |
| c | 8.3715 ± 0.0001 Å |
| α | 90° |
| β | 111.943 ± 0.001° |
| γ | 90° |
| Cell volume | 717.88 ± 0.015 Å3 |
| Cell temperature | 423 ± 2 K |
| Ambient diffraction temperature | 423 ± 2 K |
| Number of distinct elements | 4 |
| Space group number | 4 |
| Hermann-Mauguin space group symbol | P 1 21 1 |
| Hall space group symbol | P 2yb |
| Residual factor for all reflections | 0.0241 |
| Residual factor for significantly intense reflections | 0.023 |
| Weighted residual factors for significantly intense reflections | 0.0593 |
| Weighted residual factors for all reflections included in the refinement | 0.0625 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.08 |
| Diffraction radiation wavelength | 1.54178 Å |
| Diffraction radiation type | CuKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 201954 (current) | 2017-10-13 | cif/ Marking COD entries in range 1 that are known to be related to ChemSpider entries using the _cod_related_entry data loop. |
1503827.cif |
| 176729 | 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. |
1503827.cif |
| 91932 | 2013-12-28 | cif/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the range 1 CIFs. |
1503827.cif |
| 39116 | 2012-03-07 | ../uploads/cif-deposit/cod/cif Adding structures of 1503827 via cif-deposit CGI script. |
1503827.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.