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Information card for entry 2238506
Preview
| Coordinates | 2238506.cif |
|---|---|
| Structure factors | 2238506.hkl |
| Original IUCr paper | HTML |
| External links | PubChem |
| Chemical name | 3,3-Dimethyl-<i>cis</i>-9a,13a-diphenyl-2,3,9a,11,12,13a-hexahydro-1<i>H</i>-benzo[<i>h</i>][1,4]dioxino[2',3':5,6][1,4]dioxino[2,3-<i>f</i>]chromene |
|---|---|
| Formula | C31 H28 O5 |
| Calculated formula | C31 H28 O5 |
| SMILES | O1C(CCc2c3O[C@@]4(OCCO[C@@]4(Oc3c3ccccc3c12)c1ccccc1)c1ccccc1)(C)C.O1C(CCc2c3O[C@]4(OCCO[C@]4(Oc3c3ccccc3c12)c1ccccc1)c1ccccc1)(C)C |
| Title of publication | 3,3-Dimethyl-<i>cis</i>-9a,13a-diphenyl-2,3,9a,11,12,13a-hexahydro-1<i>H</i>-benzo[<i>h</i>][1,4]dioxino[2',3':5,6][1,4]dioxino[2,3-<i>f</i>]chromene |
| Authors of publication | Bernardes, Bauer O.; Ferreira, Aurelio B. Buarque; Wardell, James L.; Wardell, Solange M. S. V.; Netto-Ferreira, José C.; Tiekink, Edward R. T. |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2013 |
| Journal volume | 69 |
| Journal issue | 9 |
| Pages of publication | o1487 - o1488 |
| a | 15.1335 ± 0.0006 Å |
| b | 9.6048 ± 0.0002 Å |
| c | 16.9739 ± 0.0006 Å |
| α | 90° |
| β | 97.384 ± 0.001° |
| γ | 90° |
| Cell volume | 2446.77 ± 0.14 Å3 |
| Cell temperature | 120 ± 2 K |
| Ambient diffraction temperature | 120 ± 2 K |
| Number of distinct elements | 3 |
| Space group number | 14 |
| Hermann-Mauguin space group symbol | P 1 21/n 1 |
| Hall space group symbol | -P 2yn |
| Residual factor for all reflections | 0.1007 |
| Residual factor for significantly intense reflections | 0.0499 |
| Weighted residual factors for significantly intense reflections | 0.1122 |
| Weighted residual factors for all reflections included in the refinement | 0.1385 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.015 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301806 (current) | 2025-08-19 | Add cross-references to PubChem compounds in COD range 2/23 Each referenced PubChem compound corresponds to the full crystal structure. |
2238506.cif 2238506.hkl |
| 181307 | 2016-04-03 | hkl/2/23/ (antanas@echidna) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 2/23/85. |
2238506.cif 2238506.hkl |
| 176798 | 2016-02-21 | cif/2/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 2/23. |
2238506.cif 2238506.hkl |
| 89416 | 2013-10-25 | cif/ (saulius@koala.ibt.lt) Adding links pointing to FOBS data to the recently deposited structures from IUCr. |
2238506.cif 2238506.hkl |
| 89414 | 2013-10-24 | cod/ (saulius@koala.ibt.lt) Adding FOBS data for the recently deposited IUCr structures. |
2238506.cif 2238506.hkl |
| 88642 | 2013-10-02 | cif/ Adding structures of 2238506 via cif-deposit CGI script. |
2238506.cif |
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Users of the data should acknowledge the original authors of the
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