Crystallography Open Database
- COD Home
- Accessing COD Data
- Add Your Data
- Documentation
Information card for entry 1507075
Preview
| Coordinates | 1507075.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C19 H21 N5 O6 |
|---|---|
| Calculated formula | C19 H21 N5 O6 |
| SMILES | O=N(=O)c1ccc(N/N=C/[C@@](CC)(C)[C@@H](c2ccccc2)CN(=O)=O)c(N(=O)=O)c1.O=N(=O)c1ccc(N/N=C/[C@](CC)(C)[C@H](c2ccccc2)CN(=O)=O)c(N(=O)=O)c1 |
| Title of publication | Direct asymmetric organocatalytic Michael reactions of alpha,alpha-disubstituted aldehydes with beta-nitrostyrenes for the synthesis of quaternary carbon-containing products. |
| Authors of publication | Mase, Nobuyuki; Thayumanavan, Rajeswari; Tanaka, Fujie; Barbas, 3rd, Carlos F |
| Journal of publication | Organic letters |
| Year of publication | 2004 |
| Journal volume | 6 |
| Journal issue | 15 |
| Pages of publication | 2527 - 2530 |
| a | 8.2921 ± 0.0017 Å |
| b | 11.639 ± 0.002 Å |
| c | 12.066 ± 0.002 Å |
| α | 64.65 ± 0.03° |
| β | 88.22 ± 0.03° |
| γ | 74.29 ± 0.03° |
| Cell volume | 1008.2 ± 0.5 Å3 |
| Cell temperature | 296 ± 2 K |
| Ambient diffraction temperature | 296 ± 2 K |
| Number of distinct elements | 4 |
| Space group number | 2 |
| Hermann-Mauguin space group symbol | P -1 |
| Hall space group symbol | -P 1 |
| Residual factor for all reflections | 0.1614 |
| Residual factor for significantly intense reflections | 0.074 |
| Weighted residual factors for significantly intense reflections | 0.1795 |
| Weighted residual factors for all reflections included in the refinement | 0.2328 |
| Goodness-of-fit parameter for all reflections included in the refinement | 0.989 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301775 (current) | 2025-08-18 | Add cross-references to PubChem compounds in COD range 1/50 Each referenced PubChem compound corresponds to the full crystal structure. |
1507075.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. |
1507075.cif |
| 131991 | 2015-02-18 | cif/1/ (antanas@koala.ibt.lt) Removing extra trailing '�%' repetitions from 38 CIFs in 1/50/. |
1507075.cif |
| 120071 | 2014-07-11 | Adding DOIs to range 1 structures. | 1507075.cif |
| 51655 | 2012-04-07 | ../uploads/cif-deposit/cod/cif Adding structures of 1507075 via cif-deposit CGI script. |
1507075.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.