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Information card for entry 4027223
Preview
| Coordinates | 4027223.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | ChemSpider |
| Formula | C10 H8 O2 |
|---|---|
| Calculated formula | C10 H8 O2 |
| SMILES | c1(=O)c2ccccc2cc(C)o1 |
| Title of publication | Synthesis of Isocoumarin Derivatives via the Copper-Catalyzed Tandem Sequential Cyclization of 2- Halo-N-phenyl Benzamides and Acyclic 1,3-Diketones |
| Authors of publication | Veerababurao Kavala; Cheng-Chuan Wang; Deepak Kumar Barange; Chun-Wei Kuo; Po-Min Lei; Ching-Fa Yao |
| Journal of publication | Journal of Organic Chemistry |
| Year of publication | 2012 |
| Journal volume | 77 |
| Pages of publication | 5022 - 5029 |
| a | 4.05 ± 0.0013 Å |
| b | 16.162 ± 0.005 Å |
| c | 5.946 ± 0.002 Å |
| α | 90° |
| β | 94.298 ± 0.018° |
| γ | 90° |
| Cell volume | 388.1 ± 0.2 Å3 |
| Cell temperature | 200 ± 2 K |
| Ambient diffraction temperature | 200 ± 2 K |
| Number of distinct elements | 3 |
| Space group number | 4 |
| Hermann-Mauguin space group symbol | P 1 21 1 |
| Hall space group symbol | P 2yb |
| Residual factor for all reflections | 0.0682 |
| Residual factor for significantly intense reflections | 0.0534 |
| Weighted residual factors for significantly intense reflections | 0.1423 |
| Weighted residual factors for all reflections included in the refinement | 0.1518 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.079 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 201982 (current) | 2017-10-13 | cif/ Marking COD entries in range 4 that are known to be related to ChemSpider entries using the _cod_related_entry data loop. |
4027223.cif |
| 178451 | 2016-03-21 | cif/4/02/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/02/72. |
4027223.cif |
| 81295 | 2013-04-15 | cif/ Adding structures of 4027223 via cif-deposit CGI script. |
4027223.cif |
All data in the COD and the database itself are dedicated to the
public domain and licensed under the
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.
Users of the data should acknowledge the original authors of the
structural data.