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Information card for entry 1505486
Preview
| Coordinates | 1505486.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | ChemSpider; PubChem |
| Formula | C16 H15 N O3 |
|---|---|
| Calculated formula | C16 H15 N O3 |
| SMILES | O(C(=O)[C@]12c3n(C[C@H]1C2)c1c(c3C=O)cccc1)CC |
| Title of publication | One-step synthesis of heteroaromatic-fused pyrrolidines via cyclopropane ring-opening reaction: application to the PKCbeta inhibitor JTT-010. |
| Authors of publication | Tanaka, Masahiro; Ubukata, Minoru; Matsuo, Takafumi; Yasue, Katsutaka; Matsumoto, Katsuya; Kajimoto, Yasuyuki; Ogo, Takashi; Inaba, Takashi |
| Journal of publication | Organic letters |
| Year of publication | 2007 |
| Journal volume | 9 |
| Journal issue | 17 |
| Pages of publication | 3331 - 3334 |
| a | 11.7543 ± 0.0007 Å |
| b | 13.8627 ± 0.0009 Å |
| c | 8.3208 ± 0.0006 Å |
| α | 90° |
| β | 90° |
| γ | 90° |
| Cell volume | 1355.84 ± 0.15 Å3 |
| Cell temperature | 200.1 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 significantly intense reflections | 0.0327 |
| Weighted residual factors for all reflections included in the refinement | 0.1113 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.056 |
| Diffraction radiation wavelength | 1.54178 Å |
| Diffraction radiation type | CuKα |
| 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. |
1505486.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. |
1505486.cif |
| 176435 | 2016-02-14 | cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries from ranges 1, 2. |
1505486.cif |
| 120071 | 2014-07-11 | Adding DOIs to range 1 structures. | 1505486.cif |
| 45661 | 2012-03-20 | ../uploads/cif-deposit/cod/cif Adding structures of 1505486 via cif-deposit CGI script. |
1505486.cif |
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Users of the data should acknowledge the original authors of the
structural data.