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Information card for entry 1507940
Preview
| Coordinates | 1507940.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | ChemSpider; PubChem |
| Formula | C36 H29 Cl N2 O6 |
|---|---|
| Calculated formula | C36 H29 Cl N2 O6 |
| SMILES | Clc1ccc2[C@@]3([C@@](O)(c4ccccc4)C[C@]4([C@H]3C(=O)OC)c3ccccc3N(Cc3ccccc3)C4=O)C(=O)N(c2c1)C(=O)C |
| Title of publication | Construction of bispirooxindoles containing three quaternary stereocentres in a cascade using a single multifunctional organocatalyst. |
| Authors of publication | Tan, Bin; Candeias, Nuno R.; Barbas, 3rd, Carlos F |
| Journal of publication | Nature chemistry |
| Year of publication | 2011 |
| Journal volume | 3 |
| Journal issue | 6 |
| Pages of publication | 473 - 477 |
| a | 9.4062 ± 0.0006 Å |
| b | 27.3462 ± 0.0017 Å |
| c | 12.0053 ± 0.0008 Å |
| α | 90° |
| β | 97.589 ± 0.001° |
| γ | 90° |
| Cell volume | 3061 ± 0.3 Å3 |
| Cell temperature | 123 ± 2 K |
| Ambient diffraction temperature | 123 ± 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 | 0.0528 |
| Residual factor for significantly intense reflections | 0.0471 |
| Weighted residual factors for significantly intense reflections | 0.1178 |
| Weighted residual factors for all reflections included in the refinement | 0.1232 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.041 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301775 (current) | 2025-08-18 | Add cross-references to PubChem compounds in COD range 1/50 Each referenced PubChem compound corresponds to the full crystal structure. |
1507940.cif |
| 201954 | 2017-10-13 | cif/ Marking COD entries in range 1 that are known to be related to ChemSpider entries using the _cod_related_entry data loop. |
1507940.cif |
| 176729 | 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. |
1507940.cif |
| 120071 | 2014-07-11 | Adding DOIs to range 1 structures. | 1507940.cif |
| 62486 | 2012-07-09 | cif/ Adding structures of 1507940 via cif-deposit CGI script. |
1507940.cif |
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Users of the data should acknowledge the original authors of the
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