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Information card for entry 7239002
Preview
| Coordinates | 7239002.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Common name | macrocycle |
|---|---|
| Chemical name | (4E,15E)-10,10-Dimethyl-2,7-dioxa-15-methoxycarbonyltricyclo[15.3.1.08,13]henicosane-1(21),4,-8(13),15,17,19-hexaen-12-one |
| Formula | C23 H26 O5 |
| Calculated formula | C23 H26 O5 |
| Title of publication | The Baylis–Hillman acetates in organic synthesis: development of a facile strategy for synthesis of functionalized unsaturated benzo-fused macrocyclic ethers and [n] metacyclophanes |
| Authors of publication | Basavaiah, Deevi; Kumar, Katta Santosh; Aravindu, Kunche; Lingaiah, Balthu |
| Journal of publication | RSC Advances |
| Year of publication | 2013 |
| Journal volume | 3 |
| Journal issue | 25 |
| Pages of publication | 9629 |
| a | 12.1101 ± 0.001 Å |
| b | 12.3001 ± 0.001 Å |
| c | 13.492 ± 0.0011 Å |
| α | 90° |
| β | 90° |
| γ | 90° |
| Cell volume | 2009.7 ± 0.3 Å3 |
| Cell temperature | 273 ± 2 K |
| Ambient diffraction temperature | 273 ± 2 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 | 0.0693 |
| Residual factor for significantly intense reflections | 0.0631 |
| Weighted residual factors for significantly intense reflections | 0.1357 |
| Weighted residual factors for all reflections included in the refinement | 0.1395 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.142 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301866 (current) | 2025-08-23 | Add cross-references to PubChem compounds in COD range 7/23/ Each referenced PubChem compound corresponds to the full crystal structure. |
7239002.cif |
| 244503 | 2019-11-28 | cif/ Adding structures of 7238995, 7238996, 7238997, 7238998, 7238999, 7239000, 7239001, 7239002, 7239003, 7239004 via cif-deposit CGI script. |
7239002.cif |
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Users of the data should acknowledge the original authors of the
structural data.