Information card for entry 4029861

Structure parameters

• Formula: C23 H17 Cl N O S
• Calculated formula: C23 H17 Cl N O S
• SMILES: [Cl-].S1C(=CC2=[NH+]C3c4c(C12c1c3cccc1)cccc4)c1ccccc1.O.O
• Title of publication: Synthesis of 4-Chalcogeno-1-aza-1,3-butadiene Derivatives by Intramolecular Cyano-Diels-Alder Reaction and Borane-Coordination-Induced Fluorescence Enhancement.
• Authors of publication: Ishii, Akihiko; Aoki, Yutaro; Nakata, Norio
• Journal of publication: The Journal of organic chemistry
• Year of publication: 2014
• Journal volume: 79
• Journal issue: 17
• Pages of publication: 7951 - 7960
• a: 16.8297 ± 0.0008 Å
• b: 15.8736 ± 0.0008 Å
• c: 15.8336 ± 0.0008 Å
• α: 90°
• β: 116.245 ± 0.001°
• γ: 90°
• Cell volume: 3793.9 ± 0.3 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 6
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.0464
• Residual factor for significantly intense reflections: 0.041
• Weighted residual factors for significantly intense reflections: 0.1055
• Weighted residual factors for all reflections included in the refinement: 0.1098
• Goodness-of-fit parameter for all reflections included in the refinement: 1.022
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No