Information card for entry 2015871

Structure parameters

• Chemical name: 7-Benzyl-2-diethylamino-5,6,7,8-tetrahydro-3-oxa-9-thia-1,7-diazafluoren-4-one
• Formula: C20 H23 N3 O2 S
• Calculated formula: C20 H23 N3 O2 S
• SMILES: n1c(N(CC)CC)oc(=O)c2c3CCN(Cc4ccccc4)Cc3sc12
• 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: 12.0595 ± 0.0004 Å
• b: 8.9892 ± 0.0003 Å
• c: 18.0483 ± 0.0006 Å
• α: 90°
• β: 106.503 ± 0.001°
• γ: 90°
• Cell volume: 1875.93 ± 0.11 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: 0.0423
• Residual factor for significantly intense reflections: 0.0328
• Weighted residual factors for significantly intense reflections: 0.0867
• Weighted residual factors for all reflections included in the refinement: 0.0904
• Goodness-of-fit parameter for all reflections included in the refinement: 1.075
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes