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Information card for entry 1507851
Preview
| Coordinates | 1507851.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C18 H12 N2 O3 |
|---|---|
| Calculated formula | C18 H12 N2 O3 |
| SMILES | n1c2Oc3ccccc3C(=O)c2cnc1c1ccc(OC)cc1 |
| Title of publication | Direct synthesis of functional azaxanthones by using a domino three-component reaction. |
| Authors of publication | Yan, Jianwei; Cheng, Ming; Hu, Feng; Hu, Youhong |
| Journal of publication | Organic letters |
| Year of publication | 2012 |
| Journal volume | 14 |
| Journal issue | 12 |
| Pages of publication | 3206 - 3209 |
| a | 6.8449 ± 0.0006 Å |
| b | 14.8828 ± 0.0012 Å |
| c | 13.9266 ± 0.0011 Å |
| α | 90° |
| β | 102.129 ± 0.002° |
| γ | 90° |
| Cell volume | 1387.1 ± 0.2 Å3 |
| Cell temperature | 293 ± 2 K |
| Ambient diffraction temperature | 293 ± 2 K |
| Number of distinct elements | 4 |
| Space group number | 14 |
| Hermann-Mauguin space group symbol | P 1 21/c 1 |
| Hall space group symbol | -P 2ybc |
| Residual factor for all reflections | 0.0609 |
| Residual factor for significantly intense reflections | 0.0465 |
| Weighted residual factors for significantly intense reflections | 0.1146 |
| Weighted residual factors for all reflections included in the refinement | 0.126 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.035 |
| 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. |
1507851.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. |
1507851.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. |
1507851.cif |
| 113512 | 2014-05-12 | cif/ Updating files of 1507851, 1507852 Original log message: Adding full bibliography for 1507851--1507852.cif. |
1507851.cif |
| 91932 | 2013-12-28 | cif/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the range 1 CIFs. |
1507851.cif |
| 62337 | 2012-07-07 | cif/ Adding structures of 1507851 via cif-deposit CGI script. |
1507851.cif |
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Users of the data should acknowledge the original authors of the
structural data.