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Information card for entry 1530689
Preview
| Coordinates | 1530689.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C29 H49 Cl N2 O3 S |
|---|---|
| Calculated formula | C29 H49 Cl N2 O3 S |
| SMILES | [Cl-].S(=O)(=O)(N[C@H]1C[C@@H]2[C@](CC1)([C@@H]1[C@H]([C@@H]3CC[C@]4(O[C@H]5[C@@H]([NH2+]C[C@H](C5)C)[C@H]4C)CC(=C3C1)C)CC2)C)C |
| Title of publication | A Design of Experiments Approach to a Robust Final Deprotection and Reactive Crystallization of IPI-926, A Novel Hedgehog Pathway Inhibitor |
| Authors of publication | Martinot, Theodore A.; Austad, Brian C.; Côté, Alexandre; Depew, Kristopher M.; Genov, Daniel; Grenier, Louis; Helble, Joseph; Lescarbeau, Andre; Nair, Somarajan; Trudeau, Martin; White, Priscilla; Yu, Lin-Chen |
| Journal of publication | Organic Process Research & Development |
| Year of publication | 2015 |
| Journal volume | 19 |
| Journal issue | 11 |
| Pages of publication | 1693 |
| a | 21.0551 ± 0.0006 Å |
| b | 21.0551 ± 0.0006 Å |
| c | 13.925 ± 0.0005 Å |
| α | 90° |
| β | 90° |
| γ | 120° |
| Cell volume | 5346.1 ± 0.3 Å3 |
| Cell temperature | 150 ± 0.02 K |
| Ambient diffraction temperature | 150 ± 0.02 K |
| Number of distinct elements | 6 |
| Space group number | 169 |
| Hermann-Mauguin space group symbol | P 61 |
| Hall space group symbol | P 61 |
| Residual factor for all reflections | 0.094 |
| Residual factor for significantly intense reflections | 0.083 |
| Weighted residual factors for significantly intense reflections | 0.218 |
| Weighted residual factors for all reflections included in the refinement | 0.234 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.101 |
| Diffraction radiation wavelength | 1.54184 Å |
| Diffraction radiation type | CU-Kα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301778 (current) | 2025-08-18 | Add cross-references to PubChem compounds in COD range 1/53 Each referenced PubChem compound corresponds to the full crystal structure. |
1530689.cif |
| 176429 | 2016-02-13 | cif/ (antanas@kurmis) Replacing _cod_chemical_formula_sum_orig tag with _cod_original_formula_sum tag in multiple entries since the replaced tag is deprecated according to the COD CIF dictionary. |
1530689.cif |
| 170822 | 2015-12-06 | cif/ Updating files of 1530688, 1530689, 1530690 Original log message: Adding full bibliography for 1530688--1530690.cif. |
1530689.cif |
| 155854 | 2015-09-11 | cif/ Adding structures of 1530689 via cif-deposit CGI script. |
1530689.cif |
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Users of the data should acknowledge the original authors of the
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