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Information card for entry 2241445
Preview
| Coordinates | 2241445.cif |
|---|---|
| Structure factors | 2241445.hkl |
| Original IUCr paper | HTML |
| External links | PubChem |
| Chemical name | 7,8,9,10-Tetrahydrobenzo[<i>b</i>]naphtho[2,1-<i>d</i>]furan |
|---|---|
| Formula | C16 H14 O |
| Calculated formula | C16 H14 O |
| SMILES | c12oc3c(c2CCCC1)ccc1ccccc31 |
| Title of publication | Crystal structure of 7,8,9,10-tetrahydrobenzo[<i>b</i>]naphtho[2,1-<i>d</i>]furan |
| Authors of publication | Wu, Zhongyuan; Reetz, Manfred T.; Harms, Klaus |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2016 |
| Journal volume | 72 |
| Journal issue | 1 |
| Pages of publication | 106 - 108 |
| a | 13.8369 ± 0.0009 Å |
| b | 12.2202 ± 0.0008 Å |
| c | 6.8468 ± 0.0004 Å |
| α | 90° |
| β | 90° |
| γ | 90° |
| Cell volume | 1157.72 ± 0.13 Å3 |
| Cell temperature | 100 ± 2 K |
| Ambient diffraction temperature | 100 ± 2 K |
| Number of distinct elements | 3 |
| Space group number | 33 |
| Hermann-Mauguin space group symbol | P n a 21 |
| Hall space group symbol | P 2c -2n |
| Residual factor for all reflections | 0.0467 |
| Residual factor for significantly intense reflections | 0.0375 |
| Weighted residual factors for significantly intense reflections | 0.0778 |
| Weighted residual factors for all reflections included in the refinement | 0.0809 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.089 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301807 (current) | 2025-08-19 | Add cross-references to PubChem compounds in COD range 2/24 Each referenced PubChem compound corresponds to the full crystal structure. |
2241445.cif 2241445.hkl |
| 181915 | 2016-04-06 | hkl/2/24/ (antanas@echidna) Adding IUCr specific svn headers to multiple entries in subrange 2/24/14. |
2241445.cif 2241445.hkl |
| 176642 | 2016-02-17 | cif/ Updating files of 2241445 Original log message: Adding full bibliography for 2241445.cif. |
2241445.cif 2241445.hkl |
| 176589 | 2016-02-17 | cif/ Updating files of 2241445 Original log message: Adding full bibliography for 2241445.cif. |
2241445.cif 2241445.hkl |
| 173708 | 2016-01-09 | cif/ hkl/ Adding structures of 2241445 via cif-deposit CGI script. |
2241445.cif 2241445.hkl |
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