Information card for entry 4029858

Structure parameters

• Formula: C23 H15 N S
• Calculated formula: C23 H15 N S
• SMILES: S1C(c2ccccc2)=CC2=NC3c4c(C12c1c3cccc1)cccc4
• 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: 11.8372 ± 0.0005 Å
• b: 8.0993 ± 0.0004 Å
• c: 33.8951 ± 0.0015 Å
• α: 90°
• β: 92.243 ± 0.001°
• γ: 90°
• Cell volume: 3247.1 ± 0.3 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0531
• Residual factor for significantly intense reflections: 0.0435
• Weighted residual factors for significantly intense reflections: 0.1068
• Weighted residual factors for all reflections included in the refinement: 0.1141
• Goodness-of-fit parameter for all reflections included in the refinement: 1.037
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No