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Information card for entry 7153061
Preview
| Coordinates | 7153061.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Common name | Mattson 1956 |
|---|---|
| Formula | C24 H21 Cl N2 O5 |
| Calculated formula | C24 H21 Cl N2 O5 |
| SMILES | [C@@H]1(C[C@@]([C@@H](c2ccc(cc2)Cl)N(c2ccccc2)O1)(C(=O)OC)N(=O)=O)c1ccccc1 |
| Title of publication | Urea-catalyzed construction of oxazinanes. |
| Authors of publication | Hardman, Andrea M.; So, Sonia S.; Mattson, Anita E. |
| Journal of publication | Organic & biomolecular chemistry |
| Year of publication | 2013 |
| Journal volume | 11 |
| Journal issue | 35 |
| Pages of publication | 5793 - 5797 |
| a | 8.5784 ± 0.00001 Å |
| b | 15.2797 ± 0.0002 Å |
| c | 16.5909 ± 0.0002 Å |
| α | 90° |
| β | 90° |
| γ | 90° |
| Cell volume | 2174.66 ± 0.04 Å3 |
| Cell temperature | 150 ± 2 K |
| Ambient diffraction temperature | 150 ± 2 K |
| Number of distinct elements | 5 |
| 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 | 0.0446 |
| Residual factor for significantly intense reflections | 0.035 |
| Weighted residual factors for significantly intense reflections | 0.079 |
| Weighted residual factors for all reflections included in the refinement | 0.0838 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.051 |
| 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 |
|---|---|---|---|
| 301861 (current) | 2025-08-22 | Add cross-references to PubChem compounds in COD range 7/15/ Each referenced PubChem compound corresponds to the full crystal structure. |
7153061.cif |
| 296814 | 2024-12-10 | Changed data name '_diffrn_reflns_point_group_measured_fraction_ful' to '_diffrn_reflns_point_group_measured_fraction_full' in multiple entries. |
7153061.cif |
| 180316 | 2016-03-26 | cif/7/15/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 7/15/30. |
7153061.cif |
| 87750 | 2013-08-27 | cif/ Adding structures of 7153058, 7153059, 7153060, 7153061 via cif-deposit CGI script. |
7153061.cif |
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Users of the data should acknowledge the original authors of the
structural data.