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Information card for entry 2230654
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| Coordinates | 2230654.cif |
|---|---|
| Structure factors | 2230654.hkl |
| Original IUCr paper | HTML |
| Chemical name | (6,7-dimethoxy-1,2,3,4-tetrahydroisoquinolin-1-yl)methanol |
|---|---|
| Formula | C12 H17 N O3 |
| Calculated formula | C12 H17 N O3 |
| SMILES | OC[C@@H]1NCCc2c1cc(OC)c(c2)OC |
| Title of publication | Orthorhombic polymorph of (6,7-dimethoxy-1,2,3,4-tetrahydroisoquinolin-1-yl)methanol |
| Authors of publication | Elkhamlichi, Aouicha; Lachkar, Mohammed; El Bali, Brahim; Dusek, Michal; Fejfarova, Karla |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2011 |
| Journal volume | 67 |
| Journal issue | 7 |
| Pages of publication | o1734 - o1735 |
| a | 8.9917 ± 0.0011 Å |
| b | 13.4769 ± 0.0012 Å |
| c | 18.576 ± 0.004 Å |
| α | 90° |
| β | 90° |
| γ | 90° |
| Cell volume | 2251 ± 0.6 Å3 |
| Cell temperature | 150 K |
| Ambient diffraction temperature | 150 K |
| Number of distinct elements | 4 |
| 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 | 0.0731 |
| Residual factor for significantly intense reflections | 0.0414 |
| Weighted residual factors for significantly intense reflections | 0.0862 |
| Weighted residual factors for all reflections included in the refinement | 0.091 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.15 |
| Diffraction radiation wavelength | 0.71069 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 181228 (current) | 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 2/23/06. |
2230654.cif 2230654.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. |
2230654.cif 2230654.hkl |
| 120072 | 2014-07-11 | Adding DOIs to range 2 structures. | 2230654.cif 2230654.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. | 2230654.cif 2230654.hkl |
| 26848 | 2011-09-28 | cif/2/, hkl/2/, html/ Reorganising CIFs of the range 2* into the "prefix-directory" tree. |
2230654.cif 2230654.hkl |
| 23417 | 2011-08-08 | hkl/ Adding Fobs data for the recently deposited coordinates from IUCr. |
2230654.cif 2230654.hkl |
| 22969 | 2011-08-04 | ../uploads/cif-deposit/cod/cif Adding structures of 2230654 via cif-deposit CGI script. |
2230654.cif |
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Users of the data should acknowledge the original authors of the
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