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Information card for entry 1502644
Preview
| Coordinates | 1502644.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | ChemSpider; PubChem |
| Formula | C14 H18 N2 O |
|---|---|
| Calculated formula | C14 H18 N2 O |
| SMILES | O=C1NC2(Nc3c1cccc3)CCCCCC2 |
| Title of publication | Facile Method for the Combinatorial Synthesis of 2,2-Disubstituted Quinazolin-4(1H)-one Derivatives Catalyzed by Iodine in Ionic Liquids |
| Authors of publication | Wang, Xiang-Shan; Yang, Ke; Zhou, Jie; Tu, Shu-Jiang |
| Journal of publication | Journal of Combinatorial Chemistry |
| Year of publication | 2010 |
| Journal volume | 12 |
| Journal issue | 4 |
| Pages of publication | 417 - 421 |
| a | 39.9096 ± 0.0012 Å |
| b | 11.2986 ± 0.0003 Å |
| c | 29.634 ± 0.001 Å |
| α | 90° |
| β | 131.752 ± 0.003° |
| γ | 90° |
| Cell volume | 9969 ± 0.7 Å3 |
| Cell temperature | 296 ± 2 K |
| Ambient diffraction temperature | 296 ± 2 K |
| Number of distinct elements | 4 |
| Space group number | 15 |
| Hermann-Mauguin space group symbol | C 1 2/c 1 |
| Hall space group symbol | -C 2yc |
| Residual factor for all reflections | 0.0893 |
| Residual factor for significantly intense reflections | 0.0637 |
| Weighted residual factors for significantly intense reflections | 0.1871 |
| Weighted residual factors for all reflections included in the refinement | 0.2108 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.063 |
| 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. |
1502644.cif |
| 219057 | 2019-10-03 | cif/1/ Updated bibliographic information in entries 1502643-1502645, 1513251, 1516283. |
1502644.cif |
| 201954 | 2017-10-13 | cif/ Marking COD entries in range 1 that are known to be related to ChemSpider entries using the _cod_related_entry data loop. |
1502644.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. |
1502644.cif |
| 91932 | 2013-12-28 | cif/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the range 1 CIFs. |
1502644.cif |
| 85727 | 2013-05-07 | cif/1 Fixing minor details (mostly wrong formula and Z value) in CIFs of subdir 1, detected when building SMILES. |
1502644.cif |
| 35937 | 2012-03-01 | ../uploads/cif-deposit/cod/cif Adding structures of 1502644 via cif-deposit CGI script. |
1502644.cif |
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Users of the data should acknowledge the original authors of the
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