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Information card for entry 4028410
Preview
| Coordinates | 4028410.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C12 H14 Cl N3 O |
|---|---|
| Calculated formula | C12 H14 Cl N3 O |
| SMILES | Clc1cc2c(=O)[nH]nc(NC(C)(C)C)c2cc1 |
| Title of publication | Multicomponent Synthesis of 4-Aminophthalazin-1(2H)-ones by Palladium-Catalyzed Isocyanide Insertion |
| Authors of publication | Tjøstil Vlaar; Pieter Mampuys; Madeleine Helliwell; Bert U. W. Maes; Romano V. A. Orru; Eelco Ruijter |
| Journal of publication | Journal of Organic Chemistry |
| Year of publication | 2013 |
| Journal volume | 78 |
| Pages of publication | 6735 - 6745 |
| a | 8.1929 ± 0.0012 Å |
| b | 12.7166 ± 0.0019 Å |
| c | 12.7229 ± 0.0019 Å |
| α | 108.994 ± 0.002° |
| β | 94.057 ± 0.002° |
| γ | 96.092 ± 0.002° |
| Cell volume | 1238.5 ± 0.3 Å3 |
| Cell temperature | 100 ± 2 K |
| Ambient diffraction temperature | 100 ± 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 | 0.0413 |
| Residual factor for significantly intense reflections | 0.0377 |
| Weighted residual factors for significantly intense reflections | 0.0966 |
| Weighted residual factors for all reflections included in the refinement | 0.0993 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.074 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301812 (current) | 2025-08-19 | Add cross-references to PubChem compounds in COD range 4/02/ Each referenced PubChem compound corresponds to the full crystal structure. |
4028410.cif |
| 176432 | 2016-02-14 | cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries. |
4028410.cif |
| 94597 | 2014-01-24 | cif/ Adding structures of 4028410 via cif-deposit CGI script. |
4028410.cif |
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Users of the data should acknowledge the original authors of the
structural data.