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Information card for entry 4029622
Preview
| Coordinates | 4029622.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C20 H24 N2 O4 |
|---|---|
| Calculated formula | C20 H24 N2 O4 |
| SMILES | O1C[C@@H](N2C(=O)CC[C@H]([C@H]12)CCC(=O)OC)Cc1c2ccccc2[nH]c1 |
| Title of publication | Straightforward methodology for the enantioselective synthesis of benzo[a]- and indolo[2,3-a]quinolizidines. |
| Authors of publication | Amat, Mercedes; Santos, Maria M. M.; Bassas, Oriol; Llor, Núria; Escolano, Carmen; Gómez-Esqué, Arantxa; Molins, Elies; Allin, Steven M.; McKee, Vickie; Bosch, Joan |
| Journal of publication | The Journal of organic chemistry |
| Year of publication | 2007 |
| Journal volume | 72 |
| Journal issue | 14 |
| Pages of publication | 5193 - 5201 |
| a | 8.227 ± 0.003 Å |
| b | 28.911 ± 0.009 Å |
| c | 8.895 ± 0.003 Å |
| α | 90° |
| β | 114.81 ± 0.03° |
| γ | 90° |
| Cell volume | 1920.4 ± 1.2 Å3 |
| Cell temperature | 294 ± 2 K |
| Ambient diffraction temperature | 294 ± 2 K |
| Number of distinct elements | 4 |
| Space group number | 4 |
| Hermann-Mauguin space group symbol | P 1 21 1 |
| Hall space group symbol | P 2yb |
| Residual factor for all reflections | 0.1165 |
| Residual factor for significantly intense reflections | 0.0612 |
| Weighted residual factors for significantly intense reflections | 0.1624 |
| Weighted residual factors for all reflections included in the refinement | 0.2041 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.044 |
| Diffraction radiation probe | x-ray |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Duplicate of | 4023984 |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 287519 (current) | 2023-11-10 | cod/ (saulius@tasmanijos-velnias) Marking up COD duplicates based on automatic matching in: Path: outputs/cod-new-duplicates-expanded.tsv Name: cod-new-duplicates-expanded.tsv Working Copy Root Path: /home/saulius/struct/COD-crude-data URL: svn+ssh://www.crystallography.net/home/coder/svn-repositories/COD-crude-data/archives/2021/COD/outputs/cod-new-duplicates-expanded.tsv Relative URL: ^/archives/2021/COD/outputs/cod-new-duplicates-expanded.tsv Repository Root: svn+ssh://www.crystallography.net/home/coder/svn-repositories/COD-crude-data Repository UUID: f03e6fd5-de02-4a89-aa47-d94ad8425ebd Revision: 7431 Node Kind: file Schedule: normal Last Changed Author: saulius Last Changed Rev: 7431 Last Changed Date: 2023-11-10 16:55:42 +0200 (Fri, 10 Nov 2023) Text Last Updated: 2023-11-10 16:31:20 +0200 (Fri, 10 Nov 2023) Checksum: 0c965281867bf38581b3e32df20963a23950bd46 |
4029622.cif |
| 178475 | 2016-03-21 | cif/4/02/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/02/96. |
4029622.cif |
| 169888 | 2015-10-30 | cif/4 Fixing Z values and formulae |
4029622.cif |
| 117685 | 2014-06-15 | cif/ Adding structures of 4029622 via cif-deposit CGI script. |
4029622.cif |
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Users of the data should acknowledge the original authors of the
structural data.