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Information card for entry 1508345
Preview
| Coordinates | 1508345.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | ChemSpider; PubChem |
| Formula | C40 H27 N O2 |
|---|---|
| Calculated formula | C40 H27 N O2 |
| SMILES | C(=C\1C(=O)C=Cc2ccc3c(c4ccccc4n3c3ccccc3)c12)/C=C(\C#Cc1ccccc1)c1ccc(cc1)OC |
| Title of publication | The Control of Photochromism of [3H]-Naphthopyran Derivatives with Intramolecular CH-π Bonds. |
| Authors of publication | Frigoli, Michel; Maurel, Francois; Berthet, Jérôme; Delbaere, Stéphanie; Marrot, Jérôme; Oliveira, Maria M. |
| Journal of publication | Organic letters |
| Year of publication | 2012 |
| Journal volume | 14 |
| Journal issue | 16 |
| Pages of publication | 4150 - 4153 |
| a | 11.8868 ± 0.0003 Å |
| b | 16.5086 ± 0.0005 Å |
| c | 14.6931 ± 0.0004 Å |
| α | 90° |
| β | 92.554 ± 0.001° |
| γ | 90° |
| Cell volume | 2880.43 ± 0.14 Å3 |
| Cell temperature | 296 ± 2 K |
| Ambient diffraction temperature | 296 ± 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 | 0.1303 |
| Residual factor for significantly intense reflections | 0.1147 |
| Weighted residual factors for significantly intense reflections | 0.2591 |
| Weighted residual factors for all reflections included in the refinement | 0.2754 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.417 |
| 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. |
1508345.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. |
1508345.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. |
1508345.cif |
| 91932 | 2013-12-28 | cif/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the range 1 CIFs. |
1508345.cif |
| 66326 | 2012-09-09 | cif/ Adding structures of 1508345 via cif-deposit CGI script. |
1508345.cif |
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Users of the data should acknowledge the original authors of the
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