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Information card for entry 1503743
Preview
| Coordinates | 1503743.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C22 H22 Cl N O3 |
|---|---|
| Calculated formula | C22 H22 Cl N O3 |
| SMILES | Clc1ccc(cc1)N1[C@@]2([C@@H](c3c(C2)cccc3)O)C(=O)C(CC)(CC)C1=O.Clc1ccc(cc1)N1[C@]2([C@H](c3c(C2)cccc3)O)C(=O)C(CC)(CC)C1=O |
| Title of publication | One-pot tandem double-aldol reaction/aza-addition of acetylacetamides and o-phthalaldehyde leading to spiroindan-2,2'-pyrrolidines. |
| Authors of publication | Cheng, Xin; Liang, Fushun; Shi, Fan; Zhang, Lei; Liu, Qun |
| Journal of publication | Organic letters |
| Year of publication | 2009 |
| Journal volume | 11 |
| Journal issue | 1 |
| Pages of publication | 93 - 96 |
| a | 12.5345 ± 0.0015 Å |
| b | 13.0337 ± 0.0015 Å |
| c | 24.721 ± 0.003 Å |
| α | 90° |
| β | 98.251 ± 0.002° |
| γ | 90° |
| Cell volume | 3996.9 ± 0.8 Å3 |
| Cell temperature | 150 ± 2 K |
| Ambient diffraction temperature | 150 ± 2 K |
| Number of distinct elements | 5 |
| Space group number | 14 |
| Hermann-Mauguin space group symbol | P 1 21/c 1 |
| Hall space group symbol | -P 2ybc |
| Residual factor for all reflections | 0.1201 |
| Residual factor for significantly intense reflections | 0.0817 |
| Weighted residual factors for significantly intense reflections | 0.2066 |
| Weighted residual factors for all reflections included in the refinement | 0.2302 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.194 |
| 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. |
1503743.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. |
1503743.cif |
| 91932 | 2013-12-28 | cif/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the range 1 CIFs. |
1503743.cif |
| 39039 | 2012-03-07 | ../uploads/cif-deposit/cod/cif Adding structures of 1503743, 1503744 via cif-deposit CGI script. |
1503743.cif |
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