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Information card for entry 2227608
Preview
| Coordinates | 2227608.cif |
|---|---|
| Structure factors | 2227608.hkl |
| Original IUCr paper | HTML |
| Chemical name | (3<i>S</i>,4<i>R</i>,4a<i>S</i>,7a<i>R</i>,12b<i>S</i>)-3-Cyclopropylmethyl- 4a,9-dihydroxy-3-methyl-7-oxo-2,3,4,4a,5,6,7,7a-octahydro-1<i>H</i>-4,12- methano-1-benzofuro[3,2-<i>e</i>]isoquinolin-3-ium 2,2,2-trifluoroacetate methanol solvate |
|---|---|
| Formula | C24 H30 F3 N O7 |
| Calculated formula | C24 H30 F3 N O7 |
| Title of publication | (3<i>S</i>,4<i>R</i>,4a<i>S</i>,7a<i>R</i>,12b<i>S</i>)-3-Cyclopropylmethyl-4a,9-dihydroxy-3-methyl-7-oxo-2,3,4,4a,5,6,7,7a-octahydro-1<i>H</i>-4,12-methano-1-benzofuro[3,2-<i>e</i>]isoquinolin-3-ium 2,2,2-trifluoroacetate methanol solvate |
| Authors of publication | Cai, Xu; Zhou, Xinbo; Zheng, Zhibing; Zhong, Wu; Li, Song |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2010 |
| Journal volume | 66 |
| Journal issue | 11 |
| Pages of publication | o2868 |
| a | 9.404 ± 0.002 Å |
| b | 12.526 ± 0.003 Å |
| c | 19.693 ± 0.005 Å |
| α | 90° |
| β | 90° |
| γ | 90° |
| Cell volume | 2319.7 ± 0.9 Å3 |
| Cell temperature | 113 ± 2 K |
| Ambient diffraction temperature | 113 ± 2 K |
| Number of distinct elements | 5 |
| Space group number | 19 |
| Hermann-Mauguin space group symbol | P 21 21 21 |
| Hall space group symbol | P 2ac 2ab |
| Residual factor for all reflections | 0.0336 |
| Residual factor for significantly intense reflections | 0.0321 |
| Weighted residual factors for significantly intense reflections | 0.078 |
| Weighted residual factors for all reflections included in the refinement | 0.0789 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.072 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | Yes |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 181197 (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 2/22/76. |
2227608.cif 2227608.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. |
2227608.cif 2227608.hkl |
| 120072 | 2014-07-11 | Adding DOIs to range 2 structures. | 2227608.cif 2227608.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. | 2227608.cif 2227608.hkl |
| 26848 | 2011-09-28 | cif/2/, hkl/2/, html/ Reorganising CIFs of the range 2* into the "prefix-directory" tree. |
2227608.cif 2227608.hkl |
| 5269 | 2010-12-22 | hkl/ Adding Fobs data for the recent IUCr-published structres. |
2227608.cif 2227608.hkl |
| 4645 | 2010-12-18 | ../uploads/cif-deposit/cod/cif Adding structures of 2227608 via cif-deposit CGI script. |
2227608.cif |
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