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Information card for entry 4109080
Preview
| Coordinates | 4109080.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | ChemSpider; PubChem |
| Chemical name | [9]metacyclophane |
|---|---|
| Formula | C18 H24 O5 |
| Calculated formula | C18 H24 O5 |
| SMILES | O1C(=O)c2c(c3c(c(c2C1)COCCCCCOC3)COC)C |
| Title of publication | Enantioselective Synthesis of Planar-Chiral Metacyclophanes through Rhodium-Catalyzed Alkyne Cyclotrimerization |
| Authors of publication | Ken Tanaka; Hiromi Sagae; Kazuki Toyoda; Keiichi Noguchi; Masao Hirano |
| Journal of publication | Journal of the American Chemical Society |
| Year of publication | 2007 |
| Journal volume | 129 |
| Pages of publication | 1522 - 1523 |
| a | 8.7737 ± 0.0005 Å |
| b | 8.8872 ± 0.0005 Å |
| c | 20.9878 ± 0.0011 Å |
| α | 90° |
| β | 90° |
| γ | 90° |
| Cell volume | 1636.49 ± 0.16 Å3 |
| Cell temperature | 193 K |
| Ambient diffraction temperature | 193 K |
| Number of distinct elements | 3 |
| 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 | 0.0358 |
| Residual factor for significantly intense reflections | 0.0322 |
| Weighted residual factors for significantly intense reflections | 0.0806 |
| Weighted residual factors for all reflections included in the refinement | 0.0839 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.105 |
| Diffraction radiation wavelength | 1.54187 Å |
| Diffraction radiation type | CuKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301832 (current) | 2025-08-20 | Add cross-references to PubChem compounds in COD range 4/10/ Each referenced PubChem compound corresponds to the full crystal structure. |
4109080.cif |
| 201982 | 2017-10-13 | cif/ Marking COD entries in range 4 that are known to be related to ChemSpider entries using the _cod_related_entry data loop. |
4109080.cif |
| 178836 | 2016-03-21 | cif/4/10/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/10/90. |
4109080.cif |
| 120076 | 2014-07-11 | Adding DOIs to range 4/10 structures. | 4109080.cif |
| 57832 | 2012-05-22 | cif/ Adding structures of 4109080 via cif-deposit CGI script. |
4109080.cif |
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Users of the data should acknowledge the original authors of the
structural data.