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Information card for entry 4029418
Preview
| Coordinates | 4029418.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C33 H33 Cl2 N3 O3 |
|---|---|
| Calculated formula | C33 H33 Cl2 N3 O3 |
| SMILES | N(C1=C(C(=O)CC(C1)(C)C)[C@@]1(C(=O)N(c2c1cccc2)C)c1c[nH]c2c1cccc2)c1ccc(OC)cc1.C(Cl)Cl |
| Title of publication | Catalytic Asymmetric Aza-ene Reaction of 3-Indolylmethanols with Cyclic Enaminones: Enantioselective Approach to C3-Functionalized Indoles. |
| Authors of publication | Tan, Wei; Du, Bai-Xiang; Li, Xin; Zhu, Xu; Shi, Feng; Tu, Shu-Jiang |
| Journal of publication | The Journal of organic chemistry |
| Year of publication | 2014 |
| Journal volume | 79 |
| Journal issue | 10 |
| Pages of publication | 4635 - 4643 |
| a | 11.7883 ± 0.0006 Å |
| b | 17.9576 ± 0.0009 Å |
| c | 14.1225 ± 0.0007 Å |
| α | 90° |
| β | 90.594 ± 0.004° |
| γ | 90° |
| Cell volume | 2989.4 ± 0.3 Å3 |
| Cell temperature | 140 ± 2 K |
| Ambient diffraction temperature | 140 ± 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 | 0.0797 |
| Residual factor for significantly intense reflections | 0.0618 |
| Weighted residual factors for significantly intense reflections | 0.1624 |
| Weighted residual factors for all reflections included in the refinement | 0.1786 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.026 |
| Diffraction radiation wavelength | 1.54178 Å |
| Diffraction radiation type | CuKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301812 (current) | 2025-08-19 | Add cross-references to PubChem compounds in COD range 4/02/ Each referenced PubChem compound corresponds to the full crystal structure. |
4029418.cif |
| 178473 | 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 4/02/94. |
4029418.cif |
| 115856 | 2014-06-05 | cif/ Updating files of 4029418, 4029419 Original log message: Adding full bibliography for 4029418--4029419.cif. |
4029418.cif |
| 112395 | 2014-05-01 | cif/ Adding structures of 4029418 via cif-deposit CGI script. |
4029418.cif |
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Users of the data should acknowledge the original authors of the
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