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Information card for entry 1502292
Preview
| Coordinates | 1502292.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Chemical name | K-75 2-chloro-3-(4-methoxyphenyl)-4-aminoquinazolinium chloride |
|---|---|
| Formula | C15 H13 Cl2 N3 O |
| Calculated formula | C15 H13 Cl2 N3 O |
| SMILES | c1(Cl)nc2c(cccc2)c(N)[n+]1c1ccc(OC)cc1.[Cl-] |
| Title of publication | An easy entry into 2-halo-3-aryl-4(3H)-quinazoliniminium halides from heteroenyne-allenes. |
| Authors of publication | Naganaboina, Vijaya Kumar; Chandra, Kusum Lata; Desper, John; Rayat, Sundeep |
| Journal of publication | Organic letters |
| Year of publication | 2011 |
| Journal volume | 13 |
| Journal issue | 14 |
| Pages of publication | 3718 - 3721 |
| a | 10.813 ± 0.0007 Å |
| b | 6.7024 ± 0.0004 Å |
| c | 20.2381 ± 0.0011 Å |
| α | 90° |
| β | 92.626 ± 0.004° |
| γ | 90° |
| Cell volume | 1465.18 ± 0.15 Å3 |
| Cell temperature | 120 ± 2 K |
| Ambient diffraction temperature | 120 ± 2 K |
| Number of distinct elements | 5 |
| Space group number | 14 |
| Hermann-Mauguin space group symbol | P 1 21/n 1 |
| Hall space group symbol | -P 2yn |
| Residual factor for all reflections | 0.1058 |
| Residual factor for significantly intense reflections | 0.0756 |
| Weighted residual factors for significantly intense reflections | 0.1805 |
| Weighted residual factors for all reflections included in the refinement | 0.1983 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.032 |
| 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. |
1502292.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. |
1502292.cif |
| 91932 | 2013-12-28 | cif/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the range 1 CIFs. |
1502292.cif |
| 35911 | 2012-02-28 | cif/ Reorganising ranges 1, 3, 5, 6 and 8 into a prefix-directory tree. |
1502292.cif |
| 35595 | 2012-02-26 | ../uploads/cif-deposit/cod/cif Adding structures of 1502292 via cif-deposit CGI script. |
1502292.cif |
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