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Information card for entry 4027146
Preview
| Coordinates | 4027146.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | ChemSpider; PubChem |
| Formula | C19 H20 N4 O |
|---|---|
| Calculated formula | C19 H20 N4 O |
| SMILES | O=C(NN(C)C)c1c(c2nn(c(c2)c2ccccc2)C)cccc1 |
| Title of publication | Synthesis of 4-Substituted Chlorophthalazines, Dihydrobenzoazepinediones, 2-Pyrazolylbenzoic Acid, and 2-Pyrazolylbenzohydrazide via 3-Substituted 3-Hydroxyisoindolin-1-ones |
| Authors of publication | Hanh Nho Nguyen; Victor J. Cee; Holly L. Deak; Bingfan Du; Kathleen Panter Faber; Hakan Gunaydin; Brian L. Hodous; Steven L. Hollis; Paul H. Krolikowski; Philip R. Olivieri; Vinod F. Patel; Karina Romero; Laurie B. Schenkel; Stephanie D. Geuns-Meyer |
| Journal of publication | Journal of Organic Chemistry |
| Year of publication | 2012 |
| Journal volume | 77 |
| Pages of publication | 3887 - 3906 |
| a | 8.0539 ± 0.0004 Å |
| b | 12.8886 ± 0.0006 Å |
| c | 17.1903 ± 0.0008 Å |
| α | 90° |
| β | 90° |
| γ | 90° |
| Cell volume | 1784.41 ± 0.15 Å3 |
| Cell temperature | 173 ± 2 K |
| Ambient diffraction temperature | 173 ± 2 K |
| Number of distinct elements | 4 |
| Space group number | 29 |
| Hermann-Mauguin space group symbol | P c a 21 |
| Hall space group symbol | P 2c -2ac |
| Residual factor for all reflections | 0.0332 |
| Residual factor for significantly intense reflections | 0.0289 |
| Weighted residual factors for significantly intense reflections | 0.0655 |
| Weighted residual factors for all reflections included in the refinement | 0.0682 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.066 |
| Diffraction radiation probe | x-ray |
| 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. |
4027146.cif |
| 201982 | 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. |
4027146.cif |
| 176432 | 2016-02-14 | cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries. |
4027146.cif |
| 81214 | 2013-04-14 | cif/ Adding structures of 4027146 via cif-deposit CGI script. |
4027146.cif |
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Users of the data should acknowledge the original authors of the
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