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Information card for entry 4023986
Preview
| Coordinates | 4023986.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | ChemSpider |
| Formula | C21 H26 N2 O4 |
|---|---|
| Calculated formula | C21 H26 N2 O4 |
| SMILES | [C@H]1([C@H](CC(=O)N2[C@@H](Cc3c4ccccc4[nH]c3[C@@H]12)CO)CC(=O)OC)CC |
| Title of publication | Straightforward Methodology for the Enantioselective Synthesis of Benzo[a]- and Indolo[2,3-a]quinolizidines |
| Authors of publication | Mercedes Amat; María M. M. Santos; Oriol Bassas; Núria Llor; Carmen Escolano; Arantxa Gómez-Esqué; Elies Molins; Steven M. Allin; Vickie McKee; Joan Bosch |
| Journal of publication | Journal of Organic Chemistry |
| Year of publication | 2007 |
| Journal volume | 72 |
| Pages of publication | 5193 - 5201 |
| a | 7.6664 ± 0.0012 Å |
| b | 13.2571 ± 0.0019 Å |
| c | 18.826 ± 0.004 Å |
| α | 90° |
| β | 90° |
| γ | 90° |
| Cell volume | 1913.3 ± 0.6 Å3 |
| Cell temperature | 294 ± 2 K |
| Ambient diffraction temperature | 294 ± 2 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 all reflections | 0.0548 |
| Residual factor for significantly intense reflections | 0.0435 |
| Weighted residual factors for significantly intense reflections | 0.1173 |
| Weighted residual factors for all reflections included in the refinement | 0.1242 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.084 |
| Diffraction radiation probe | x-ray |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 201982 (current) | 2017-10-13 | cif/ Marking COD entries in range 4 that are known to be related to ChemSpider entries using the _cod_related_entry data loop. |
4023986.cif |
| 178418 | 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 4/02/39. |
4023986.cif |
| 120074 | 2014-07-11 | Adding DOIs to range 4/02 structures. | 4023986.cif |
| 34330 | 2012-02-24 | cif/4/ Reorganising CIF range 4 into a prefix tree. |
4023986.cif |
| 966 | 2010-01-30 | cif/ Adding _cod_database_code tags to all COD entries. Adding tag description to the cif_cod.dic dictionary so that COD entries can be validated. |
4023986.cif |
| 823 | 2009-09-25 | cif/ Depositing information from the Chem-Comm-2003_01-17 and J-Org-Chem-2007_13-20 publications. |
4023986.cif |
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Users of the data should acknowledge the original authors of the
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