Crystallography Open Database
- COD Home
- Accessing COD Data
- Add Your Data
- Documentation
Information card for entry 1504916
Preview
| Coordinates | 1504916.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | ChemSpider; PubChem |
| Formula | C30 H27 N O4 |
|---|---|
| Calculated formula | C30 H27 N O4 |
| SMILES | o1c2ccccc2c2O[C@]3(CC(c2c1=O)(C)C)C=C(Oc1c3ccc(N(C)C)c1)c1ccccc1 |
| Title of publication | Synthesis and characterization of coumarin-based spiropyran photochromic colorants. |
| Authors of publication | Chen, Jhih-Rong; Wong, Jen-Bing; Kuo, Pei-Yu; Yang, Ding-Yah |
| Journal of publication | Organic letters |
| Year of publication | 2008 |
| Journal volume | 10 |
| Journal issue | 21 |
| Pages of publication | 4823 - 4826 |
| a | 8.9537 ± 0.0011 Å |
| b | 11.9368 ± 0.0013 Å |
| c | 11.6889 ± 0.0014 Å |
| α | 90° |
| β | 100.554 ± 0.002° |
| γ | 90° |
| Cell volume | 1228.2 ± 0.2 Å3 |
| Cell temperature | 297 ± 2 K |
| Ambient diffraction temperature | 297 ± 2 K |
| Number of distinct elements | 4 |
| Space group number | 4 |
| Hermann-Mauguin space group symbol | P 1 21 1 |
| Hall space group symbol | P 2yb |
| Residual factor for all reflections | 0.0499 |
| Residual factor for significantly intense reflections | 0.0361 |
| Weighted residual factors for significantly intense reflections | 0.0853 |
| Weighted residual factors for all reflections included in the refinement | 0.0922 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.104 |
| 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 |
|---|---|---|---|
| 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. |
1504916.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. |
1504916.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. |
1504916.cif |
| 91932 | 2013-12-28 | cif/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the range 1 CIFs. |
1504916.cif |
| 42460 | 2012-03-13 | ../uploads/cif-deposit/cod/cif Adding structures of 1504916 via cif-deposit CGI script. |
1504916.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.