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Information card for entry 4104101
Preview
| Coordinates | 4104101.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | ChemSpider; PubChem |
| Formula | C23 H18 N2 O2 |
|---|---|
| Calculated formula | C23 H18 N2 O2 |
| SMILES | O=C1N(c2ccccc2c2n1c1ccccc1c2c1ccc(OC)cc1)C |
| Title of publication | Platinum-Catalyzed Dehydroalkoxylation-Cyclization Cascade via N-O Bond Cleavage |
| Authors of publication | Itaru Nakamura; Yusuke Sato; Masahiro Terada |
| Journal of publication | Journal of the American Chemical Society |
| Year of publication | 2009 |
| Journal volume | 131 |
| Pages of publication | 4198 - 4199 |
| a | 6.2669 Å |
| b | 9.2991 Å |
| c | 15.9031 Å |
| α | 69.1766° |
| β | 80.9397° |
| γ | 86.5353° |
| Cell volume | 855.423 Å3 |
| Cell temperature | 173.1 K |
| Number of distinct elements | 4 |
| Space group number | 2 |
| Hermann-Mauguin space group symbol | P -1 |
| Hall space group symbol | -P 1 |
| Residual factor for significantly intense reflections | 0.0645 |
| Weighted residual factors for all reflections included in the refinement | 0.2228 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.003 |
| Diffraction radiation wavelength | 0.7107 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301832 (current) | 2025-08-20 | Add cross-references to PubChem compounds in COD range 4/10/ Each referenced PubChem compound corresponds to the full crystal structure. |
4104101.cif |
| 201982 | 2017-10-13 | cif/ Marking COD entries in range 4 that are known to be related to ChemSpider entries using the _cod_related_entry data loop. |
4104101.cif |
| 176467 | 2016-02-16 | cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 4. |
4104101.cif |
| 120076 | 2014-07-11 | Adding DOIs to range 4/10 structures. | 4104101.cif |
| 34330 | 2012-02-24 | cif/4/ Reorganising CIF range 4 into a prefix tree. |
4104101.cif |
| 28609 | 2011-10-30 | ../uploads/cif-deposit/cod/cif Adding structures of 4104101 via cif-deposit CGI script. |
4104101.cif |
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Users of the data should acknowledge the original authors of the
structural data.