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Information card for entry 1502622
Preview
| Coordinates | 1502622.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C18 H25 Cl N O2.5 |
|---|---|
| Calculated formula | C18 H25 Cl N O2.5 |
| SMILES | [Cl-].O(C)C[C@@]1(C)CCC[NH+]2CCc3c(oc4c3cccc4)[C@H]12.O |
| Title of publication | Coupling Polymorphism/Solvatomorphism and Physical Stability Evaluation with Early Salt Synthesis Optimization of an Investigational Drug |
| Authors of publication | Shevchenko, Anna; Belle, David Din; Tiittanen, Saara; Karjalainen, Arto; Tolvanen, Arto; Tanninen, Veli Pekka; Haarala, Jorma; Mäkelä, Mikko; Yliruusi, Jouko; Miroshnyk, Inna |
| Journal of publication | Organic Process Research & Development |
| Year of publication | 2011 |
| Journal volume | 15 |
| Journal issue | 3 |
| Pages of publication | 666 |
| a | 6.9608 ± 0.0002 Å |
| b | 15.583 ± 0.0007 Å |
| c | 31.3056 ± 0.0013 Å |
| α | 90° |
| β | 90° |
| γ | 90° |
| Cell volume | 3395.7 ± 0.2 Å3 |
| Cell temperature | 120 ± 2 K |
| Ambient diffraction temperature | 120 ± 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 | 0.1111 |
| Residual factor for significantly intense reflections | 0.0685 |
| Weighted residual factors for significantly intense reflections | 0.1217 |
| Weighted residual factors for all reflections included in the refinement | 0.1352 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.126 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 176729 (current) | 2016-02-18 | cif/ (antanas@echidna.ibt.lt) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 1. |
1502622.cif |
| 134573 | 2015-04-01 | cod/ (robertas@burundukas) The 'cif_fix_values' script was applied on the CIF files, which had notes in the COD database's table 'validations' generated by the 'cif_validate' validator about misspelling of the enumerable values of the data item '_symmetry_cell_setting'. There was used the option '--fix-only-misspelled'. And there were used 'cif_filter' later in the pipe. Read the log for more details. There were 595 distinct CIF files which had messages from validator. The 'cif_fix_values' script generated 417 messages about corrected misspelled values of enumerators to the log file. Some messages were generated by 'cif_filter' and some changes by the 'cif_filter' were done without messaging to the log file. The 'cif_fix_value' script corrected the enumerators of all data items presented in the file for the replacement of the misspelled values. |
1502622.cif |
| 91932 | 2013-12-28 | cif/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the range 1 CIFs. |
1502622.cif |
| 86269 | 2013-05-17 | smi/1 Adding SMILES in subdir 1 with checked/fixed bracketed oxygens ([O]) |
1502622.cif |
| 35911 | 2012-02-28 | cif/ Reorganising ranges 1, 3, 5, 6 and 8 into a prefix-directory tree. |
1502622.cif |
| 35907 | 2012-02-26 | ../uploads/cif-deposit/cod/cif Adding structures of 1502622 via cif-deposit CGI script. |
1502622.cif |
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Users of the data should acknowledge the original authors of the
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