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Information card for entry 2227980
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| Coordinates | 2227980.cif |
|---|---|
| Structure factors | 2227980.hkl |
| Original IUCr paper | HTML |
| Common name | Arborinol methyl ether |
|---|---|
| Chemical name | 3a-methoxyarbor-9(11)-ene |
| Formula | C31 H52 O |
| Calculated formula | C31 H52 O |
| SMILES | CO[C@@H]1CC[C@]2([C@H](C1(C)C)CC[C@@H]1C2=CC[C@]2([C@@]1(C)CC[C@@]1([C@@H]2CC[C@H]1C(C)C)C)C)C |
| Title of publication | Arborinol methyl ether from <i>Areca catechu</i> L. |
| Authors of publication | He, Xixin; Li, Yajun; Zhang, Cuixian; Hu, Xiaopeng |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2010 |
| Journal volume | 66 |
| Journal issue | 9 |
| Pages of publication | o2273 - o2274 |
| a | 6.2684 ± 0.0002 Å |
| b | 7.1162 ± 0.0003 Å |
| c | 16.0814 ± 0.0005 Å |
| α | 96.812 ± 0.003° |
| β | 91.079 ± 0.003° |
| γ | 114.397 ± 0.004° |
| Cell volume | 646.85 ± 0.05 Å3 |
| Cell temperature | 120 ± 2 K |
| Ambient diffraction temperature | 120 K |
| Number of distinct elements | 3 |
| Space group number | 1 |
| Hermann-Mauguin space group symbol | P 1 |
| Hall space group symbol | P 1 |
| Residual factor for all reflections | 0.0359 |
| Residual factor for significantly intense reflections | 0.0359 |
| Weighted residual factors for significantly intense reflections | 0.0964 |
| Weighted residual factors for all reflections included in the refinement | 0.0964 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.043 |
| Diffraction radiation wavelength | 1.5418 Å |
| Diffraction radiation type | CuKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 181200 (current) | 2016-04-03 | hkl/2/22/ (antanas@echidna) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 2/22/79. |
2227980.cif 2227980.hkl |
| 176789 | 2016-02-20 | cif/2/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 2/22. |
2227980.cif 2227980.hkl |
| 120072 | 2014-07-11 | Adding DOIs to range 2 structures. | 2227980.cif 2227980.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. | 2227980.cif 2227980.hkl |
| 26848 | 2011-09-28 | cif/2/, hkl/2/, html/ Reorganising CIFs of the range 2* into the "prefix-directory" tree. |
2227980.cif 2227980.hkl |
| 5269 | 2010-12-22 | hkl/ Adding Fobs data for the recent IUCr-published structres. |
2227980.cif 2227980.hkl |
| 5017 | 2010-12-18 | ../uploads/cif-deposit/cod/cif Adding structures of 2227980 via cif-deposit CGI script. |
2227980.cif |
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Users of the data should acknowledge the original authors of the
structural data.