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Information card for entry 1501973
Preview
| Coordinates | 1501973.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C20 H21 Br N2 O6 |
|---|---|
| Calculated formula | C20 H21 Br N2 O6 |
| SMILES | Brc1ccc(c(c1)N[C@H]1c2c(cccc2)O[C@H]([C@]1(C)N(=O)=O)CC(=O)OCC)O |
| Title of publication | Catalytic asymmetric aza-Michael-Michael addition cascade: enantioselective synthesis of polysubstituted 4-aminobenzopyrans. |
| Authors of publication | Wang, Xu-Fan; An, Jing; Zhang, Xiao-Xiao; Tan, Fen; Chen, Jia-Rong; Xiao, Wen-Jing |
| Journal of publication | Organic letters |
| Year of publication | 2011 |
| Journal volume | 13 |
| Journal issue | 4 |
| Pages of publication | 808 - 811 |
| a | 8.8643 ± 0.0009 Å |
| b | 11.8667 ± 0.0012 Å |
| c | 10.0142 ± 0.0011 Å |
| α | 90° |
| β | 107.486 ± 0.002° |
| γ | 90° |
| Cell volume | 1004.72 ± 0.18 Å3 |
| Cell temperature | 298 ± 2 K |
| Ambient diffraction temperature | 298 ± 2 K |
| Number of distinct elements | 5 |
| Space group number | 4 |
| Hermann-Mauguin space group symbol | P 1 21 1 |
| Hall space group symbol | P 2yb |
| Residual factor for all reflections | 0.0581 |
| Residual factor for significantly intense reflections | 0.0492 |
| Weighted residual factors for significantly intense reflections | 0.1131 |
| Weighted residual factors for all reflections included in the refinement | 0.1165 |
| Goodness-of-fit parameter for all reflections included in the refinement | 0.957 |
| 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. |
1501973.cif |
| 91932 | 2013-12-28 | cif/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the range 1 CIFs. |
1501973.cif |
| 35911 | 2012-02-28 | cif/ Reorganising ranges 1, 3, 5, 6 and 8 into a prefix-directory tree. |
1501973.cif |
| 35309 | 2012-02-26 | ../uploads/cif-deposit/cod/cif Adding structures of 1501973 via cif-deposit CGI script. |
1501973.cif |
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Users of the data should acknowledge the original authors of the
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