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Information card for entry 1530688
Preview
| Coordinates | 1530688.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C36 H53 N3 O4 S |
|---|---|
| Calculated formula | C36 H53 N3 O4 S |
| SMILES | S(=O)(=O)(N[C@@H]1CC[C@]2([C@@H](C1)CC[C@@H]1[C@@H]2CC2=C1CC[C@]1(O[C@H]3[C@@H](N(C[C@H](C3)C)C(=O)Nc3ccccc3)[C@H]1C)C[C@@H]2C)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 | 20.4743 ± 0.0012 Å |
| b | 8.7109 ± 0.0006 Å |
| c | 22.4995 ± 0.0014 Å |
| α | 90° |
| β | 112.422 ± 0.004° |
| γ | 90° |
| Cell volume | 3709.4 ± 0.4 Å3 |
| Cell temperature | 150 ± 0.02 K |
| Ambient diffraction temperature | 150 ± 0.02 K |
| Number of distinct elements | 5 |
| Space group number | 3 |
| Hermann-Mauguin space group symbol | P 1 2 1 |
| Hall space group symbol | P 2y |
| Residual factor for all reflections | 0.161 |
| Residual factor for significantly intense reflections | 0.099 |
| Weighted residual factors for significantly intense reflections | 0.235 |
| Weighted residual factors for all reflections included in the refinement | 0.285 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.002 |
| Diffraction radiation wavelength | 1.54184 Å |
| Diffraction radiation type | CU-Kα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 288193 (current) | 2023-12-08 | cod/ Corrected misspelt data names in multiple entries using the 'cif_correct_tags' program and a data names replacement file from cod-tools revision 9828. This change affected only the misspelt variants of the '_exptl_absorpt_process_details' data name. |
1530688.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. |
1530688.cif |
| 170822 | 2015-12-06 | cif/ Updating files of 1530688, 1530689, 1530690 Original log message: Adding full bibliography for 1530688--1530690.cif. |
1530688.cif |
| 155853 | 2015-09-11 | cif/ Adding structures of 1530688 via cif-deposit CGI script. |
1530688.cif |
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Users of the data should acknowledge the original authors of the
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