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Information card for entry 1503661
Preview
| Coordinates | 1503661.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C23 H20 N2 O5 S |
|---|---|
| Calculated formula | C23 H20 N2 O5 S |
| SMILES | S(=O)(C)C.O1C(=C(C(C2=C1C(=O)c1c(C2=O)cccc1)c1ccc(OC)cc1)C#N)N |
| Title of publication | Novel One-Pot Three- and Pseudo-Five-Component Reactions: Synthesis of Functionalized Benzo[g]- and Dihydropyrano[2,3-g]chromene Derivatives |
| Authors of publication | Shaabani, Ahmad; Ghadari, Rahim; Ghasemi, Sabrieh; Pedarpour, Milad; Rezayan, Ali Hossein; Sarvary, Afshin; Ng, Seik Weng |
| Journal of publication | Journal of Combinatorial Chemistry |
| Year of publication | 2009 |
| Journal volume | 11 |
| Journal issue | 6 |
| Pages of publication | 956 |
| a | 10.3181 ± 0.0001 Å |
| b | 18.679 ± 0.0003 Å |
| c | 11.1566 ± 0.0002 Å |
| α | 90° |
| β | 105.516 ± 0.001° |
| γ | 90° |
| Cell volume | 2071.87 ± 0.05 Å3 |
| Cell temperature | 140 ± 2 K |
| Ambient diffraction temperature | 140 ± 2 K |
| Number of distinct elements | 5 |
| Space group number | 14 |
| Hermann-Mauguin space group symbol | P 1 21/c 1 |
| Hall space group symbol | -P 2ybc |
| Residual factor for all reflections | 0.0418 |
| Residual factor for significantly intense reflections | 0.0338 |
| Weighted residual factors for significantly intense reflections | 0.0898 |
| Weighted residual factors for all reflections included in the refinement | 0.0974 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.029 |
| 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. |
1503661.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. |
1503661.cif |
| 91932 | 2013-12-28 | cif/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the range 1 CIFs. |
1503661.cif |
| 38848 | 2012-03-07 | ../uploads/cif-deposit/cod/cif Adding structures of 1503661 via cif-deposit CGI script. |
1503661.cif |
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Users of the data should acknowledge the original authors of the
structural data.