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Information card for entry 1502616
Preview
| Coordinates | 1502616.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Chemical name | 3c |
|---|---|
| Formula | C20 H26 N2 O2 |
| Calculated formula | C20 H26 N2 O2 |
| SMILES | C1(=O)[C@@]23[C@@](c4ccccc4N1CCC)(C)C[C@H]3CN(C2=O)CCC.C1(=O)[C@]23[C@](c4ccccc4N1CCC)(C)C[C@@H]3CN(C2=O)CCC |
| Title of publication | Asymmetric intramolecular cyclobutane formation via photochemical reaction of N,N-diallyl-2-quinolone-3-carboxamide using a chiral crystalline environment. |
| Authors of publication | Yagishita, Fumitoshi; Sakamoto, Masami; Mino, Takashi; Fujita, Tsutomu |
| Journal of publication | Organic letters |
| Year of publication | 2011 |
| Journal volume | 13 |
| Journal issue | 23 |
| Pages of publication | 6168 - 6171 |
| a | 15.726 ± 0.005 Å |
| b | 9.432 ± 0.003 Å |
| c | 12.59 ± 0.004 Å |
| α | 90° |
| β | 103.66 ± 0.004° |
| γ | 90° |
| Cell volume | 1814.6 ± 1 Å3 |
| Cell temperature | 173 K |
| Ambient diffraction temperature | 173 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 | 0.0564 |
| Residual factor for significantly intense reflections | 0.0392 |
| Weighted residual factors for significantly intense reflections | 0.1062 |
| Weighted residual factors for all reflections included in the refinement | 0.1236 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.053 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 176729 (current) | 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. |
1502616.cif |
| 91932 | 2013-12-28 | cif/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the range 1 CIFs. |
1502616.cif |
| 35911 | 2012-02-28 | cif/ Reorganising ranges 1, 3, 5, 6 and 8 into a prefix-directory tree. |
1502616.cif |
| 35901 | 2012-02-26 | ../uploads/cif-deposit/cod/cif Adding structures of 1502616 via cif-deposit CGI script. |
1502616.cif |
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Users of the data should acknowledge the original authors of the
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