Information card for entry 2015870

Structure parameters

• Chemical name: tert-butyl 6_benzyl-2-(3,3-diethylureido)-4,5,6,7-tetrahydrothieno[2,3-c]pyridine- 3-carboxylate
• Formula: C24 H33 N3 O3 S
• Calculated formula: C24 H33 N3 O3 S
• SMILES: s1c(NC(=O)N(CC)CC)c(C(=O)OC(C)(C)C)c2CCN(Cc3ccccc3)Cc12
• Title of publication: <i>N</i>-Benzyltetrahydropyrido-anellated thiophene derivatives: new anticholinesterases
• Authors of publication: Pietsch, Markus; Nieger, Martin; Gütschow, Michael
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 2007
• Journal volume: 63
• Journal issue: 3
• Pages of publication: o147 - o151
• a: 9.7735 ± 0.0002 Å
• b: 24.4098 ± 0.0005 Å
• c: 19.7439 ± 0.0005 Å
• α: 90°
• β: 93.865 ± 0.001°
• γ: 90°
• Cell volume: 4699.57 ± 0.18 ų
• Cell temperature: 123 ± 2 K
• Ambient diffraction temperature: 123 ± 2 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0921
• Residual factor for significantly intense reflections: 0.0507
• Weighted residual factors for significantly intense reflections: 0.1163
• Weighted residual factors for all reflections included in the refinement: 0.1281
• Goodness-of-fit parameter for all reflections included in the refinement: 0.974
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes