Information card for entry 2015872

Structure parameters

• Chemical name: N-(7-Benzyl-4-oxo-5,6,7,8-tetrahydro-4H-3,9-dithia-1,7-diazafluoren- 2-yl)benzamide
• Formula: C23 H19 N3 O2 S2
• Calculated formula: C23 H19 N3 O2 S2
• SMILES: n1c(NC(=O)c2ccccc2)sc(=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: 9.2927 ± 0.0002 Å
• b: 29.3299 ± 0.0006 Å
• c: 7.5645 ± 0.0001 Å
• α: 90°
• β: 106.015 ± 0.001°
• γ: 90°
• Cell volume: 1981.72 ± 0.07 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: 0.0391
• Residual factor for significantly intense reflections: 0.0332
• Weighted residual factors for significantly intense reflections: 0.0873
• Weighted residual factors for all reflections included in the refinement: 0.0904
• 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: Yes