Crystallography Open Database
- COD Home
- Accessing COD Data
- Add Your Data
- Documentation
Information card for entry 1506892
Preview
| Coordinates | 1506892.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | ChemSpider |
| Formula | C21 H21 Cl N2 O7 S |
|---|---|
| Calculated formula | C21 H21 Cl N2 O7 S |
| SMILES | C(C)O.c1(cccn1S(=O)(=O)c1ccccc1)c1ccc2ccccc2[nH+]1.[O-]Cl(=O)(=O)=O |
| Title of publication | Magnesiation employing Grignard reagents and catalytic amine. Application to the functionalization of N-phenylsulfonylpyrrole. |
| Authors of publication | Dinsmore, Andrew; Billing, David G.; Mandy, Karen; Michael, Joseph P.; Mogano, Daniel; Patil, Shivaputra |
| Journal of publication | Organic letters |
| Year of publication | 2004 |
| Journal volume | 6 |
| Journal issue | 2 |
| Pages of publication | 293 - 296 |
| a | 7.728 ± 0.004 Å |
| b | 10.467 ± 0.005 Å |
| c | 15.821 ± 0.008 Å |
| α | 101.849 ± 0.009° |
| β | 94.878 ± 0.01° |
| γ | 108.82 ± 0.009° |
| Cell volume | 1169.6 ± 1 Å3 |
| Cell temperature | 298 ± 2 K |
| Ambient diffraction temperature | 298 ± 2 K |
| Number of distinct elements | 6 |
| Space group number | 2 |
| Hermann-Mauguin space group symbol | P -1 |
| Hall space group symbol | -P 1 |
| Residual factor for all reflections | 0.162 |
| Residual factor for significantly intense reflections | 0.0707 |
| Weighted residual factors for significantly intense reflections | 0.1929 |
| Weighted residual factors for all reflections included in the refinement | 0.2365 |
| Goodness-of-fit parameter for all reflections included in the refinement | 0.988 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| 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. |
1506892.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. |
1506892.cif |
| 120071 | 2014-07-11 | Adding DOIs to range 1 structures. | 1506892.cif |
| 51527 | 2012-04-07 | ../uploads/cif-deposit/cod/cif Adding structures of 1506892 via cif-deposit CGI script. |
1506892.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.