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Information card for entry 1507813
Preview
| Coordinates | 1507813.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C17 H15 Cl O4 |
|---|---|
| Calculated formula | C17 H15 Cl O4 |
| SMILES | Clc1c(oc2c1cc(c(c2)OC)OC)c1ccc(cc1)OC |
| Title of publication | Synthesis of highly functionalized 9,10-phenanthrenequinones by oxidative coupling using MoCl5. |
| Authors of publication | Trosien, Simon; Waldvogel, Siegfried R. |
| Journal of publication | Organic letters |
| Year of publication | 2012 |
| Journal volume | 14 |
| Journal issue | 12 |
| Pages of publication | 2976 - 2979 |
| a | 4.7913 ± 0.0004 Å |
| b | 9.2022 ± 0.0008 Å |
| c | 17.0967 ± 0.0013 Å |
| α | 102.353 ± 0.006° |
| β | 95.337 ± 0.006° |
| γ | 95.155 ± 0.006° |
| Cell volume | 728.48 ± 0.11 Å3 |
| Cell temperature | 193 ± 2 K |
| Ambient diffraction temperature | 193 ± 2 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 all reflections | 0.0554 |
| Residual factor for significantly intense reflections | 0.037 |
| Weighted residual factors for significantly intense reflections | 0.0913 |
| Weighted residual factors for all reflections included in the refinement | 0.1006 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.02 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | Yes |
| 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. |
1507813.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. |
1507813.cif |
| 113524 | 2014-05-12 | cif/ Updating files of 1507813, 1507814, 1507815 Original log message: Adding full bibliography for 1507813--1507815.cif. |
1507813.cif |
| 91932 | 2013-12-28 | cif/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the range 1 CIFs. |
1507813.cif |
| 62305 | 2012-07-07 | cif/ Adding structures of 1507813, 1507814, 1507815 via cif-deposit CGI script. |
1507813.cif |
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Users of the data should acknowledge the original authors of the
structural data.