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Information card for entry 1507668
Preview
| Coordinates | 1507668.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C37 H35 N O2 |
|---|---|
| Calculated formula | C37 H35 N O2 |
| SMILES | O[C@]1(C(=C2[C@H]1[C@H](CC1(C2)c2ccccc2c2ccccc12)c1ccccc1)C(=O)N(CC)CC)c1ccccc1.O[C@@]1(C(=C2[C@@H]1[C@@H](CC1(C2)c2ccccc2c2ccccc12)c1ccccc1)C(=O)N(CC)CC)c1ccccc1 |
| Title of publication | Four nucleophilic additions to alkenynedioic acid derivatives in tandem; efficient one-pot synthesis of bicyclo[4.2.0]octenols. |
| Authors of publication | Hata, Takeshi; Imade, Haduki; Urabe, Hirokazu |
| Journal of publication | Organic letters |
| Year of publication | 2012 |
| Journal volume | 14 |
| Journal issue | 10 |
| Pages of publication | 2450 - 2453 |
| a | 6.4973 ± 0.0002 Å |
| b | 19.9091 ± 0.0007 Å |
| c | 21.8717 ± 0.0008 Å |
| α | 90° |
| β | 91.521 ± 0.002° |
| γ | 90° |
| Cell volume | 2828.23 ± 0.17 Å3 |
| Cell temperature | 163.1 K |
| Ambient diffraction temperature | 163 ± 2 K |
| Number of distinct elements | 4 |
| Space group number | 14 |
| Hermann-Mauguin space group symbol | P 1 21/c 1 |
| Hall space group symbol | -P 2ybc |
| Residual factor for all reflections | 0.0842 |
| Residual factor for significantly intense reflections | 0.0582 |
| Weighted residual factors for significantly intense reflections | 0.1478 |
| Weighted residual factors for all reflections included in the refinement | 0.1698 |
| Goodness-of-fit parameter for all reflections included in the refinement | 0.958 |
| 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. |
1507668.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. |
1507668.cif |
| 113489 | 2014-05-13 | cif/ Updating files of 1507668 Original log message: Adding full bibliography for 1507668.cif. |
1507668.cif |
| 91932 | 2013-12-28 | cif/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the range 1 CIFs. |
1507668.cif |
| 59769 | 2012-06-13 | cif/ Adding structures of 1507668 via cif-deposit CGI script. |
1507668.cif |
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