Information card for entry 2238700

Structure parameters

• Chemical name: 3-Isopropyl-1-{2-[(1-methyl-1<i>H</i>-tetrazol-5-yl)sulfanyl]acetyl}-2,6-diphenylpiperidin-4-one hemihydrate
• Formula: C24 H28 N5 O2.5 S
• Calculated formula: C24 H28 N5 O2.5 S
• SMILES: CC([C@@H]1C(=O)C[C@H](N([C@H]1c1ccccc1)C(=O)CSc1nnnn1C)c1ccccc1)C.CC([C@H]1C(=O)C[C@@H](N([C@@H]1c1ccccc1)C(=O)CSc1nnnn1C)c1ccccc1)C.O
• Title of publication: 3-Isopropyl-1-{2-[(1-methyl-1<i>H</i>-tetrazol-5-yl)sulfanyl]acetyl}-2,6-diphenylpiperidin-4-one hemihydrate
• Authors of publication: Ganesan, S.; Sugumar, P.; Ananthan, S.; Ponnuswamy, M. N.
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2013
• Journal volume: 69
• Journal issue: 11
• Pages of publication: o1598
• a: 28.7522 ± 0.0009 Å
• b: 11.1809 ± 0.0004 Å
• c: 16.5584 ± 0.0005 Å
• α: 90°
• β: 115.303 ± 0.002°
• γ: 90°
• Cell volume: 4812.4 ± 0.3 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 5
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.0729
• Residual factor for significantly intense reflections: 0.0455
• Weighted residual factors for significantly intense reflections: 0.1238
• Weighted residual factors for all reflections included in the refinement: 0.1464
• Goodness-of-fit parameter for all reflections included in the refinement: 1.041
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No