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Information card for entry 4029624
Preview
| Coordinates | 4029624.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C34 H40 N2 O8 |
|---|---|
| Calculated formula | C34 H40 N2 O8 |
| SMILES | C1CC=CCCN2[C@H]([C@@]3(C2=O)C(=CCO3)c2ccc(cc2)C2=CCO[C@@]32C(=O)N1[C@H]3[C@H]1COC(C)(C)O1)[C@H]1COC(C)(C)O1 |
| Title of publication | Three-Step Metal-Promoted Allene-Based Preparation of Bis(heterocyclic) Cyclophanes from Carbonyl Compounds. |
| Authors of publication | Alcaide, Benito; Almendros, Pedro; Quirós, M Teresa; Lázaro, Carlos; Torres, M. Rosario |
| Journal of publication | The Journal of organic chemistry |
| Year of publication | 2014 |
| Journal volume | 79 |
| Journal issue | 13 |
| Pages of publication | 6244 - 6255 |
| a | 8.6543 ± 0.0006 Å |
| b | 12.7816 ± 0.0009 Å |
| c | 29.198 ± 0.002 Å |
| α | 90° |
| β | 90° |
| γ | 90° |
| Cell volume | 3229.8 ± 0.4 Å3 |
| Cell temperature | 296 ± 2 K |
| Ambient diffraction temperature | 296 ± 2 K |
| Number of distinct elements | 4 |
| 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 | 0.1333 |
| Residual factor for significantly intense reflections | 0.0421 |
| Weighted residual factors for significantly intense reflections | 0.058 |
| Weighted residual factors for all reflections included in the refinement | 0.0685 |
| Goodness-of-fit parameter for all reflections included in the refinement | 0.998 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| 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. |
4029624.cif |
| 178475 | 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 4/02/96. |
4029624.cif |
| 119170 | 2014-07-05 | cif/ Updating files of 4029623, 4029624 Original log message: Adding full bibliography for 4029623--4029624.cif. |
4029624.cif |
| 117830 | 2014-06-18 | cif/ Adding structures of 4029624 via cif-deposit CGI script. |
4029624.cif |
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Users of the data should acknowledge the original authors of the
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