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Information card for entry 4023984
Preview
| Coordinates | 4023984.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | ChemSpider |
| 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 | 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 | 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 ± 1.1 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 |
| 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. |
4023984.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. |
4023984.cif |
| 120074 | 2014-07-11 | Adding DOIs to range 4/02 structures. | 4023984.cif |
| 54717 | 2012-04-29 | smi/4 Adding SMILES for true chiral compounds. |
4023984.cif |
| 34330 | 2012-02-24 | cif/4/ Reorganising CIF range 4 into a prefix tree. |
4023984.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. |
4023984.cif |
| 823 | 2009-09-25 | cif/ Depositing information from the Chem-Comm-2003_01-17 and J-Org-Chem-2007_13-20 publications. |
4023984.cif |
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Users of the data should acknowledge the original authors of the
structural data.