Information card for entry 1530688

Structure parameters

• 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 ų
• 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