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Information card for entry 1505983
Preview
| Coordinates | 1505983.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C19 H22 F3 N O5 S |
|---|---|
| Calculated formula | C19 H22 F3 N O5 S |
| SMILES | O=C(N1CCc2c1c(ccc2)C1=C(CCC1)OS(=O)(=O)C(F)(F)F)OC(C)(C)C |
| Title of publication | A new modular indole synthesis. Construction of the highly strained CDEF parent tetracycle of nodulisporic acids A and B. |
| Authors of publication | Smith, 3rd, Amos B; Kürti, Laszló; Davulcu, Akin H. |
| Journal of publication | Organic letters |
| Year of publication | 2006 |
| Journal volume | 8 |
| Journal issue | 10 |
| Pages of publication | 2167 - 2170 |
| a | 8.1823 ± 0.0008 Å |
| b | 10.251 ± 0.001 Å |
| c | 12.702 ± 0.0013 Å |
| α | 91.707 ± 0.002° |
| β | 105.15 ± 0.003° |
| γ | 101.572 ± 0.003° |
| Cell volume | 1003.66 ± 0.17 Å3 |
| Cell temperature | 143 ± 1 K |
| Ambient diffraction temperature | 143 ± 1 K |
| Number of distinct elements | 6 |
| Space group number | 2 |
| Hermann-Mauguin space group symbol | P -1 |
| Hall space group symbol | -P 1 |
| Residual factor for all reflections | 0.0783 |
| Residual factor for significantly intense reflections | 0.0633 |
| Weighted residual factors for significantly intense reflections | 0.1845 |
| Weighted residual factors for all reflections included in the refinement | 0.2016 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.131 |
| Diffraction radiation wavelength | 0.71069 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | Yes |
| 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. |
1505983.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. |
1505983.cif |
| 120071 | 2014-07-11 | Adding DOIs to range 1 structures. | 1505983.cif |
| 47902 | 2012-03-26 | ../uploads/cif-deposit/cod/cif Adding structures of 1505983 via cif-deposit CGI script. |
1505983.cif |
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Users of the data should acknowledge the original authors of the
structural data.