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Information card for entry 7224943
Preview
| Coordinates | 7224943.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Common name | (Z)-6-Amino-3-(2-bromobenzylidene)-10-(2-bromophenyl)-4-oxo-8-(p-tolyl)-2-thiaspiro[4.5]deca-6,8-diene-7-carbonitrile |
|---|---|
| Chemical name | (Z)-6-Amino-3-(2-bromobenzylidene)-10-(2-bromophenyl)-4-oxo-8-(p-tolyl)-2-thiaspiro[4.5]deca-6,8-diene-7-carbonitrile |
| Formula | C30 H22 Br2 N2 O S |
| Calculated formula | C30 H22 Br2 N2 O S |
| SMILES | c1(ccccc1/C=C\1C(=O)[C@]2(CS1)[C@@H](C=C(C(=C2N)C#N)c1ccc(cc1)C)c1c(cccc1)Br)Br.c1(ccccc1/C=C\1C(=O)[C@@]2(CS1)[C@H](C=C(C(=C2N)C#N)c1ccc(cc1)C)c1c(cccc1)Br)Br |
| Title of publication | Synthesis of highly functionalized 2-thiaspiro[4.5]deca-6,8-dienes via atom efficient tandem Michael addition/Thorpe-Ziegler cyclization |
| Authors of publication | Anusha Rani, Mani; Vivek Kumar, Sundaravel; Roja, Somi; Almansour, Abdulrahman Ibrahim; Kumar, Raju; Athimoolam, S.; Raju, Ranjith Kumar |
| Journal of publication | RSC Adv. |
| Year of publication | 2016 |
| a | 7.8301 ± 0.0004 Å |
| b | 9.9382 ± 0.0006 Å |
| c | 18.0845 ± 0.0011 Å |
| α | 76.797 ± 0.009° |
| β | 83.778 ± 0.008° |
| γ | 77.976 ± 0.006° |
| Cell volume | 1337.29 ± 0.14 Å3 |
| Cell temperature | 293 ± 2 K |
| Ambient diffraction temperature | 293 ± 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 | 0.0379 |
| Residual factor for significantly intense reflections | 0.0288 |
| Weighted residual factors for significantly intense reflections | 0.0708 |
| Weighted residual factors for all reflections included in the refinement | 0.0736 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.038 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301865 (current) | 2025-08-22 | Add cross-references to PubChem compounds in COD range 7/22/ Each referenced PubChem compound corresponds to the full crystal structure. |
7224943.cif |
| 182172 | 2016-04-16 | cif/ Adding structures of 7224943 via cif-deposit CGI script. |
7224943.cif |
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