Crystallography Open Database
- COD Home
- Accessing COD Data
- Add Your Data
- Documentation
Information card for entry 1502180
Preview
| Coordinates | 1502180.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | ChemSpider; PubChem |
| Formula | C18 H12 O4 |
|---|---|
| Calculated formula | C18 H12 O4 |
| SMILES | o1c(=O)c(c(O)cc1c1ccccc1)C(=O)c1ccccc1 |
| Title of publication | Syntheses of α-pyrones using gold-catalyzed coupling reactions. |
| Authors of publication | Luo, Tuoping; Dai, Mingji; Zheng, Shao-Liang; Schreiber, Stuart L. |
| Journal of publication | Organic letters |
| Year of publication | 2011 |
| Journal volume | 13 |
| Journal issue | 11 |
| Pages of publication | 2834 - 2836 |
| a | 3.9157 ± 0.0002 Å |
| b | 11.6386 ± 0.0005 Å |
| c | 29.2309 ± 0.0011 Å |
| α | 90° |
| β | 91.618 ± 0.002° |
| γ | 90° |
| Cell volume | 1331.62 ± 0.1 Å3 |
| Cell temperature | 100 ± 2 K |
| Ambient diffraction temperature | 100 ± 2 K |
| Number of distinct elements | 3 |
| 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 | 0.078 |
| Residual factor for significantly intense reflections | 0.0719 |
| Weighted residual factors for significantly intense reflections | 0.2025 |
| Weighted residual factors for all reflections included in the refinement | 0.2069 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.022 |
| Diffraction radiation wavelength | 1.54178 Å |
| Diffraction radiation type | CuKα |
| 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. |
1502180.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. |
1502180.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. |
1502180.cif |
| 91932 | 2013-12-28 | cif/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the range 1 CIFs. |
1502180.cif |
| 35911 | 2012-02-28 | cif/ Reorganising ranges 1, 3, 5, 6 and 8 into a prefix-directory tree. |
1502180.cif |
| 35490 | 2012-02-26 | ../uploads/cif-deposit/cod/cif Adding structures of 1502180 via cif-deposit CGI script. |
1502180.cif |
All data in the COD and the database itself are dedicated to the
public domain and licensed under the
CC0
License
.
Users of the data should acknowledge the original authors of the
structural data.