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Information card for entry 1530690
Preview
| Coordinates | 1530690.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C38 H60.5 Br N2 O5.25 S2 |
|---|---|
| Calculated formula | C38 H60.5 Br N2 O5.25 S2 |
| 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 | 7.378 ± 0.0005 Å |
| b | 14.3067 ± 0.001 Å |
| c | 36.57 ± 0.003 Å |
| α | 90° |
| β | 92.36 ± 0.001° |
| γ | 90° |
| Cell volume | 3856.9 ± 0.5 Å3 |
| Cell temperature | 173 ± 2 K |
| Ambient diffraction temperature | 173 ± 2 K |
| Number of distinct elements | 6 |
| Space group number | 4 |
| Hermann-Mauguin space group symbol | P 1 21 1 |
| Hall space group symbol | P 2yb |
| Residual factor for all reflections | 0.1177 |
| Residual factor for significantly intense reflections | 0.0678 |
| Weighted residual factors for significantly intense reflections | 0.1592 |
| Weighted residual factors for all reflections included in the refinement | 0.188 |
| Goodness-of-fit parameter for all reflections included in the refinement | 0.981 |
| Diffraction radiation probe | x-ray |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 176429 (current) | 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. |
1530690.cif |
| 176428 | 2016-02-13 | cif/ (antanas@kurmis) Replacing _cod_cif_authors_sg_Hall tag with _cod_original_sg_symbol_Hall tag and _cod_cif_authors_sg_H-M tag with _cod_original_sg_symbol_H-M tag in multiple entries sine the replaced tags are deprecated according to the COD CIF dictionary. |
1530690.cif |
| 170822 | 2015-12-06 | cif/ Updating files of 1530688, 1530689, 1530690 Original log message: Adding full bibliography for 1530688--1530690.cif. |
1530690.cif |
| 155855 | 2015-09-11 | cif/ Adding structures of 1530690 via cif-deposit CGI script. |
1530690.cif |
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Users of the data should acknowledge the original authors of the
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