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Information card for entry 1516455
Preview
| Coordinates | 1516455.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C9 H9 N O3 |
|---|---|
| Calculated formula | C9 H9 N O3 |
| SMILES | O=N(=O)c1cc2c(cc1)CCC2O |
| Title of publication | Development of a Practical Synthesis of an Aminoindanol-Derived M1 Agonist† |
| Authors of publication | Hansen, Marvin M.; Borders, Sandra S. K.; Clayton, Marcella T.; Heath, Perry C.; Kolis, Stanley P.; Larsen, Samuel D.; Linder, Ryan J.; Reutzel-Edens, Susan M.; Smith, Justin C.; Tameze, Shella L.; Ward, Jeffrey A.; Weigel, Leland O. |
| Journal of publication | Organic Process Research & Development |
| Year of publication | 2009 |
| Journal volume | 13 |
| Journal issue | 2 |
| Pages of publication | 198 |
| a | 16.038 ± 0.012 Å |
| b | 14.67 ± 0.011 Å |
| c | 15.634 ± 0.012 Å |
| α | 90° |
| β | 116.362 ± 0.011° |
| γ | 90° |
| Cell volume | 3296 ± 4 Å3 |
| Cell temperature | 105 ± 2 K |
| Ambient diffraction temperature | 105 ± 2 K |
| Number of distinct elements | 4 |
| Space group number | 15 |
| Hermann-Mauguin space group symbol | C 1 2/c 1 |
| Hall space group symbol | -C 2yc |
| Residual factor for all reflections | 0.2507 |
| Residual factor for significantly intense reflections | 0.0821 |
| Weighted residual factors for significantly intense reflections | 0.1425 |
| Weighted residual factors for all reflections included in the refinement | 0.1793 |
| Goodness-of-fit parameter for all reflections included in the refinement | 0.884 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Duplicate of | 1504317 |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 287519 (current) | 2023-11-10 | cod/ (saulius@tasmanijos-velnias) Marking up COD duplicates based on automatic matching in: Path: outputs/cod-new-duplicates-expanded.tsv Name: cod-new-duplicates-expanded.tsv Working Copy Root Path: /home/saulius/struct/COD-crude-data URL: svn+ssh://www.crystallography.net/home/coder/svn-repositories/COD-crude-data/archives/2021/COD/outputs/cod-new-duplicates-expanded.tsv Relative URL: ^/archives/2021/COD/outputs/cod-new-duplicates-expanded.tsv Repository Root: svn+ssh://www.crystallography.net/home/coder/svn-repositories/COD-crude-data Repository UUID: f03e6fd5-de02-4a89-aa47-d94ad8425ebd Revision: 7431 Node Kind: file Schedule: normal Last Changed Author: saulius Last Changed Rev: 7431 Last Changed Date: 2023-11-10 16:55:42 +0200 (Fri, 10 Nov 2023) Text Last Updated: 2023-11-10 16:31:20 +0200 (Fri, 10 Nov 2023) Checksum: 0c965281867bf38581b3e32df20963a23950bd46 |
1516455.cif |
| 176729 | 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. |
1516455.cif |
| 129076 | 2014-12-26 | Fixing formulae and Z values for several entries |
1516455.cif |
| 114877 | 2014-05-29 | cif/ Adding structures of 1516454, 1516455 via cif-deposit CGI script. |
1516455.cif |
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Users of the data should acknowledge the original authors of the
structural data.