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Information card for entry 1512040
Preview
| Coordinates | 1512040.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C17 H12 N2 O |
|---|---|
| Calculated formula | C17 H12 N2 O |
| SMILES | N1(C(=O)n2c3ccccc3cc2C1=C)c1ccccc1 |
| Title of publication | Consecutive Gold(I)-Catalyzed Cyclization Reactions of o-(Buta-1,3-diyn-1-yl-)-Substituted N-Aryl Ureas: A One-Pot Synthesis of Pyrimido[1,6-a]indol-1(2H)-ones and Related Systems. |
| Authors of publication | Sharp, Phillip P.; Banwell, Martin G.; Renner, Jens; Lohmann, Klaas; Willis, Anthony C. |
| Journal of publication | Organic letters |
| Year of publication | 2013 |
| Journal volume | 15 |
| Journal issue | 11 |
| Pages of publication | 2616 - 2619 |
| a | 13.8283 ± 0.0006 Å |
| b | 7.4374 ± 0.0002 Å |
| c | 24.5877 ± 0.0009 Å |
| α | 90° |
| β | 90° |
| γ | 90° |
| Cell volume | 2528.76 ± 0.16 Å3 |
| Cell temperature | 200 K |
| Ambient diffraction temperature | 200 K |
| Number of distinct elements | 4 |
| Space group number | 61 |
| Hermann-Mauguin space group symbol | P b c a |
| Hall space group symbol | -P 2ac 2ab |
| Residual factor for all reflections | 0.0784 |
| Residual factor for significantly intense reflections | 0.0459 |
| Weighted residual factors for all reflections | 0.1055 |
| Weighted residual factors for significantly intense reflections | 0.0935 |
| Weighted residual factors for all reflections included in the refinement | 0.1055 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.025 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301776 (current) | 2025-08-18 | Add cross-references to PubChem compounds in COD range 1/51 Each referenced PubChem compound corresponds to the full crystal structure. |
1512040.cif |
| 176432 | 2016-02-14 | cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries. |
1512040.cif |
| 87186 | 2013-07-14 | cif/ Adding structures of 1512040 via cif-deposit CGI script. |
1512040.cif |
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Users of the data should acknowledge the original authors of the
structural data.