Crystallography Open Database
- COD Home
- Accessing COD Data
- Add Your Data
- Documentation
Information card for entry 1504568
Preview
| Coordinates | 1504568.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | ChemSpider |
| Formula | C12 H11 N O2 S |
|---|---|
| Calculated formula | C12 H11 N O2 S |
| SMILES | CSC#Cc1c(cc(OC)c(OC)c1)C#N |
| Title of publication | A novel anionic domino process for the synthesis of o-cyanoaryl-methylthio/alkyl/aryl/heteroaryl acetylenes. |
| Authors of publication | Kumar, Sarvesh; Peruncheralathan, Saravanan; Ila, Hiriyakkanavar; Junjappa, Hiriyakkanavar |
| Journal of publication | Organic letters |
| Year of publication | 2008 |
| Journal volume | 10 |
| Journal issue | 5 |
| Pages of publication | 965 - 968 |
| a | 8.0238 ± 0.0016 Å |
| b | 8.2194 ± 0.0016 Å |
| c | 10.083 ± 0.002 Å |
| α | 97.72 ± 0.03° |
| β | 99.44 ± 0.03° |
| γ | 111.16 ± 0.03° |
| Cell volume | 598.1 ± 0.3 Å3 |
| Cell temperature | 293 ± 2 K |
| Ambient diffraction temperature | 293 ± 2 K |
| Number of distinct elements | 5 |
| Space group number | 2 |
| Hermann-Mauguin space group symbol | P -1 |
| Hall space group symbol | -P 1 |
| Residual factor for all reflections | 0.1126 |
| Residual factor for significantly intense reflections | 0.0763 |
| Weighted residual factors for significantly intense reflections | 0.1681 |
| Weighted residual factors for all reflections included in the refinement | 0.2039 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.041 |
| 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. |
1504568.cif |
| 201369 | 2017-09-27 | cif/ (antanas@echidna.ibt.lt) Removing the _chemical_melting_point data item in entries 1504567, 1504568, 1507448, 1520058, 1520060, 1520061, 2013332, 2017554, 2106777, 2106778, 2202075, 4315432, 4315497, 4341465, 7215126, 7223978, 8100256, 8100736, 8102602, 8103310 since it contained the _chemical_formula_sum data item values and not the melting temperature. |
1504568.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. |
1504568.cif |
| 120071 | 2014-07-11 | Adding DOIs to range 1 structures. | 1504568.cif |
| 42181 | 2012-03-13 | ../uploads/cif-deposit/cod/cif Adding structures of 1504568 via cif-deposit CGI script. |
1504568.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.