Information card for entry 1530689

Structure parameters

• 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 ų
• 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