Information card for entry 2005127

Structure parameters

• Formula: C23 H25 N3 S
• Calculated formula: C23 H25 N3 S
• SMILES: CCNC(=S)N1N=C2[C@H]([C@@H]1c1ccccc1)CCC/C2=C/c1ccccc1.CCNC(=S)N1N=C2[C@@H]([C@H]1c1ccccc1)CCC/C2=C/c1ccccc1
• Title of publication: 5-Benzylidene-8-ethylthiocarbamoyl-9-phenyl-7,8-diazabicyclo[4.3.0]non-6-ene
• Authors of publication: Ergin, Ö.; Sillanpää, R.; Yeşilada, A.
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 1996
• Journal volume: 52
• Journal issue: 7
• Pages of publication: 1770 - 1772
• a: 10.492 ± 0.002 Å
• b: 11.436 ± 0.002 Å
• c: 9.334 ± 0.001 Å
• α: 92.04 ± 0.01°
• β: 97.31 ± 0.02°
• γ: 110.68 ± 0.02°
• Cell volume: 1035.4 ± 0.3 ų
• Cell temperature: 294 K
• Number of distinct elements: 4
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for significantly intense reflections: 0.037
• Weighted residual factors for significantly intense reflections: 0.044
• Goodness-of-fit parameter for significantly intense reflections: 1.46
• Diffraction radiation wavelength: 0.71069 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No