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Information card for entry 1505876
Preview
| Coordinates | 1505876.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C17 H25 N O3 S |
|---|---|
| Calculated formula | C17 H25 N O3 S |
| SMILES | S(=O)(=O)(N1C[C@H]([C@@H](O)CCC(=CC1)C)C)c1ccc(cc1)C.S(=O)(=O)(N1C[C@@H]([C@H](O)CCC(=CC1)C)C)c1ccc(cc1)C |
| Title of publication | Planar chiral cyclic amine and its derivatives: synthesis and stereochemical behavior. |
| Authors of publication | Tomooka, Katsuhiko; Suzuki, Masaki; Shimada, Maki; Yanagitsuru, Syun-ichi; Uehara, Kazuhiro |
| Journal of publication | Organic letters |
| Year of publication | 2006 |
| Journal volume | 8 |
| Journal issue | 5 |
| Pages of publication | 963 - 965 |
| a | 5.6563 ± 0.0001 Å |
| b | 16.0226 ± 0.0005 Å |
| c | 18.3994 ± 0.0007 Å |
| α | 90° |
| β | 97.089 ± 0.001° |
| γ | 90° |
| Cell volume | 1654.77 ± 0.09 Å3 |
| Cell temperature | 253 ± 2 K |
| Ambient diffraction temperature | 253 ± 2 K |
| Number of distinct elements | 5 |
| Space group number | 14 |
| Hermann-Mauguin space group symbol | P 1 21/n 1 |
| Hall space group symbol | -P 2yn |
| Residual factor for all reflections | 0.1438 |
| Residual factor for significantly intense reflections | 0.1074 |
| Weighted residual factors for significantly intense reflections | 0.1903 |
| Weighted residual factors for all reflections included in the refinement | 0.2034 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.32 |
| Diffraction radiation wavelength | 0.71069 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. |
1505876.cif |
| 192782 | 2017-03-02 | cod/ (antanas@echidna.ibt.lt) Correcting misspelt data item names by using the 'cod_correct_tags' script and the replacement file 'data/replacement-values/replacement_tags.lst' from the cod-tools repository (rev. 5004). The correction was mainly focused on removing misspelt versions of the '_publ_contact_author' loop data items. |
1505876.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. |
1505876.cif |
| 120071 | 2014-07-11 | Adding DOIs to range 1 structures. | 1505876.cif |
| 47813 | 2012-03-26 | ../uploads/cif-deposit/cod/cif Adding structures of 1505876 via cif-deposit CGI script. |
1505876.cif |
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Users of the data should acknowledge the original authors of the
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