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Information card for entry 2018557
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| Coordinates | 2018557.cif |
|---|---|
| Structure factors | 2018557.hkl |
| Original IUCr paper | HTML |
| Common name | CinerinC |
|---|---|
| Chemical name | (7<i>S</i>,8<i>R</i>,3'<i>R</i>,4'<i>S</i>,5'<i>R</i>)-Δ^8'^-4'-hydroxy- 5,5',3'-trimethoxy-3,4-methylenedioxy-2',3',4',5'-tetrahydro-2'-oxo- 7.3',8.5'-neolignan monohydrate |
| Formula | C22 H28 O8 |
| Calculated formula | C22 H26 O7 |
| Title of publication | Cinerin C: a macrophyllin-type bicyclo[3.2.1]octane neolignan from <i>Pleurothyrium cinereum</i> (Lauraceae) |
| Authors of publication | Coy-Barrera, Ericsson D.; Cuca-Suárez, Luis E.; Sefkow, Michael; Schilde, Uwe |
| Journal of publication | Acta Crystallographica Section C |
| Year of publication | 2012 |
| Journal volume | 68 |
| Journal issue | 8 |
| Pages of publication | o320 - o322 |
| a | 18.2223 ± 0.0012 Å |
| b | 18.2223 ± 0.0012 Å |
| c | 11.2387 ± 0.0006 Å |
| α | 90° |
| β | 90° |
| γ | 120° |
| Cell volume | 3231.9 ± 0.3 Å3 |
| Cell temperature | 210 ± 2 K |
| Ambient diffraction temperature | 210 ± 2 K |
| Number of distinct elements | 3 |
| Space group number | 169 |
| Hermann-Mauguin space group symbol | P 61 |
| Hall space group symbol | P 61 |
| Residual factor for all reflections | 0.0403 |
| Residual factor for significantly intense reflections | 0.0364 |
| Weighted residual factors for significantly intense reflections | 0.0905 |
| Weighted residual factors for all reflections included in the refinement | 0.0923 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.043 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | Yes |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 180854 (current) | 2016-04-02 | cif/2/01/ (antanas@echidna) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 2/01/85. |
2018557.cif 2018557.hkl |
| 176760 | 2016-02-20 | cif/2/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 2/01. |
2018557.cif 2018557.hkl |
| 125873 | 2014-10-25 | cod/ (saulius@koala.ibt.lt) Adding DOIs to 1887 Acta Cryst. CIFs, their DOIs fetched using ACCE codes. |
2018557.cif 2018557.hkl |
| 88064 | 2013-08-29 | Adding _cod_database_fobs_code data item to all COD CIFs that have Fobs deposited and did not have this data item yet. | 2018557.cif 2018557.hkl |
| 66590 | 2012-09-11 | hkl/ Adding assigned .htl files for the most recent IUCr data depositions. |
2018557.cif 2018557.hkl |
| 65701 | 2012-09-06 | cif/ Adding structures of 2018557 via cif-deposit CGI script. |
2018557.cif |
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Users of the data should acknowledge the original authors of the
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