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Information card for entry 1513463
Preview
| Coordinates | 1513463.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C23 H18 O4 |
|---|---|
| Calculated formula | C23 H18 O4 |
| SMILES | C1(c2ccc(cc2c2c(C1)cc1c(c2)OCO1)C)c1cc2c(cc1)OCO2 |
| Title of publication | Efficient synthesis of 9-aryldihydrophenanthrenes by a cascade reaction involving arynes and styrenes. |
| Authors of publication | Bhojgude, Sachin Suresh; Bhunia, Anup; Gonnade, Rajesh G.; Biju, Akkattu T. |
| Journal of publication | Organic letters |
| Year of publication | 2014 |
| Journal volume | 16 |
| Journal issue | 3 |
| Pages of publication | 676 - 679 |
| a | 5.1782 ± 0.0005 Å |
| b | 11.752 ± 0.0011 Å |
| c | 14.9599 ± 0.0014 Å |
| α | 69.088 ± 0.005° |
| β | 80.195 ± 0.006° |
| γ | 83.679 ± 0.006° |
| Cell volume | 836.78 ± 0.14 Å3 |
| Cell temperature | 297 ± 2 K |
| Ambient diffraction temperature | 297 ± 2 K |
| Number of distinct elements | 3 |
| Space group number | 2 |
| Hermann-Mauguin space group symbol | P -1 |
| Hall space group symbol | -P 1 |
| Residual factor for all reflections | 0.0729 |
| Residual factor for significantly intense reflections | 0.0547 |
| Weighted residual factors for significantly intense reflections | 0.1274 |
| Weighted residual factors for all reflections included in the refinement | 0.1365 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.05 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301776 (current) | 2025-08-18 | Add cross-references to PubChem compounds in COD range 1/51 Each referenced PubChem compound corresponds to the full crystal structure. |
1513463.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. |
1513463.cif |
| 104598 | 2014-03-11 | cif/ Adding structures of 1513463 via cif-deposit CGI script. |
1513463.cif |
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Users of the data should acknowledge the original authors of the
structural data.