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Information card for entry 1506344
Preview
| Coordinates | 1506344.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | ChemSpider; PubChem |
| Formula | C19 H29 N O5 |
|---|---|
| Calculated formula | C19 H29 N O5 |
| SMILES | O1[C@]2(CC[C@](C1=O)(C)C2(C)C)C(=O)O[C@H]1C[C@H]2N([C@H]([C@H](OC)C2)C1)C |
| Title of publication | Synthesis and pharmacology of 6-substituted benztropines: discovery of novel dopamine uptake inhibitors possessing low binding affinity to the dopamine transporter. |
| Authors of publication | Simoni, Daniele; Rossi, Marcello; Bertolasi, Valerio; Roberti, Marinella; Pizzirani, Daniela; Rondanin, Riccardo; Baruchello, Riccardo; Invidiata, Francesco Paolo; Tolomeo, Manlio; Grimaudo, Stefania; Merighi, Stefania; Varani, Katia; Gessi, Stefania; Borea, Pier Andrea; Marino, Silvia; Cavallini, Sabrina; Bianchi, Clementina; Siniscalchi, Anna |
| Journal of publication | Journal of medicinal chemistry |
| Year of publication | 2005 |
| Journal volume | 48 |
| Journal issue | 9 |
| Pages of publication | 3337 - 3343 |
| a | 6.866 ± 0.001 Å |
| b | 19.559 ± 0.001 Å |
| c | 7.04 ± 0.001 Å |
| α | 90° |
| β | 97.132 ± 0.002° |
| γ | 90° |
| Cell volume | 938.1 ± 0.2 Å3 |
| Cell temperature | 295 K |
| Ambient diffraction temperature | 295 K |
| Number of distinct elements | 4 |
| Space group number | 4 |
| Hermann-Mauguin space group symbol | P 1 21 1 |
| Hall space group symbol | P 2yb |
| Residual factor for all reflections | 0.091 |
| Residual factor for significantly intense reflections | 0.0677 |
| Weighted residual factors for significantly intense reflections | 0.1719 |
| Weighted residual factors for all reflections included in the refinement | 0.1913 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.068 |
| Diffraction radiation wavelength | 0.7107 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301775 (current) | 2025-08-18 | Add cross-references to PubChem compounds in COD range 1/50 Each referenced PubChem compound corresponds to the full crystal structure. |
1506344.cif |
| 201954 | 2017-10-13 | cif/ Marking COD entries in range 1 that are known to be related to ChemSpider entries using the _cod_related_entry data loop. |
1506344.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. |
1506344.cif |
| 120071 | 2014-07-11 | Adding DOIs to range 1 structures. | 1506344.cif |
| 50240 | 2012-03-31 | ../uploads/cif-deposit/cod/cif Adding structures of 1506344 via cif-deposit CGI script. |
1506344.cif |
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Users of the data should acknowledge the original authors of the
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