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Information card for entry 1507814
Preview
| Coordinates | 1507814.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Chemical name | 1-methyl-2,3,7-trimethoxyphenanthren-9-10-chinon |
|---|---|
| Formula | C18 H16 O5 |
| Calculated formula | C18 H16 O5 |
| 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 | 24.3452 ± 0.0014 Å |
| b | 8.79 ± 0.0004 Å |
| c | 13.733 ± 0.0009 Å |
| α | 90° |
| β | 103.263 ± 0.005° |
| γ | 90° |
| Cell volume | 2860.4 ± 0.3 Å3 |
| Cell temperature | 193 ± 2 K |
| Ambient diffraction temperature | 193 ± 2 K |
| Number of distinct elements | 3 |
| Space group number | 13 |
| Hermann-Mauguin space group symbol | P 1 2/c 1 |
| Hall space group symbol | -P 2yc |
| Residual factor for all reflections | 0.0623 |
| Residual factor for significantly intense reflections | 0.0436 |
| Weighted residual factors for significantly intense reflections | 0.1108 |
| Weighted residual factors for all reflections included in the refinement | 0.1221 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.012 |
| 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. |
1507814.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. |
1507814.cif |
| 113524 | 2014-05-12 | cif/ Updating files of 1507813, 1507814, 1507815 Original log message: Adding full bibliography for 1507813--1507815.cif. |
1507814.cif |
| 91932 | 2013-12-28 | cif/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the range 1 CIFs. |
1507814.cif |
| 62305 | 2012-07-07 | cif/ Adding structures of 1507813, 1507814, 1507815 via cif-deposit CGI script. |
1507814.cif |
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Users of the data should acknowledge the original authors of the
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