Information card for entry 2238545

Structure parameters

• Chemical name: 2-(Adamantan-1-yl)-<i>N</i>-(6-methoxy-1,3-benzothiazol-2-yl)acetamide
• Formula: C20 H24 N2 O2 S
• Calculated formula: C20 H24 N2 O2 S
• SMILES: s1c(nc2ccc(OC)cc12)NC(=O)CC12CC3CC(CC(C1)C3)C2
• Title of publication: 2-(Adamantan-1-yl)-<i>N</i>-(6-methoxy-1,3-benzothiazol-2-yl)acetamide
• Authors of publication: Bunev, Alexander S.; Sklyuev, Prokofij V.; Ostapenko, Gennady I.; Purygin, Petr P.; Khrustalev, Victor N.
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2013
• Journal volume: 69
• Journal issue: 9
• Pages of publication: o1472
• a: 11.0114 ± 0.0013 Å
• b: 13.6647 ± 0.0018 Å
• c: 13.923 ± 0.0018 Å
• α: 61.554 ± 0.003°
• β: 80.252 ± 0.003°
• γ: 89.782 ± 0.004°
• Cell volume: 1808.3 ± 0.4 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0983
• Residual factor for significantly intense reflections: 0.0494
• Weighted residual factors for significantly intense reflections: 0.102
• Weighted residual factors for all reflections included in the refinement: 0.1151
• Goodness-of-fit parameter for all reflections included in the refinement: 0.91
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes