Information card for entry 4036431

Structure parameters

• Formula: C29 H22 N2 S
• Calculated formula: C29 H22 N2 S
• SMILES: s1c(nc(c1N(c1ccccc1)c1ccccc1)/C=C/c1ccccc1)c1ccccc1
• Title of publication: 5-N-Arylaminothiazoles as Highly Twisted Fluorescent Monocyclic Heterocycles: Synthesis and Characterization.
• Authors of publication: Yamaguchi, Kirara; Murai, Toshiaki; Hasegawa, Saki; Miwa, Yohei; Kutsumizu, Shoichi; Maruyama, Toshifumi; Sasamori, Takahiro; Tokitoh, Norihiro
• Journal of publication: The Journal of organic chemistry
• Year of publication: 2015
• Journal volume: 80
• Journal issue: 21
• Pages of publication: 10742 - 10756
• a: 12.807 ± 0.004 Å
• b: 8.392 ± 0.002 Å
• c: 21.506 ± 0.007 Å
• α: 90°
• β: 104.549 ± 0.004°
• γ: 90°
• Cell volume: 2237.3 ± 1.1 ų
• Cell temperature: 193 ± 2 K
• Ambient diffraction temperature: 193 ± 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: 0.096
• Residual factor for significantly intense reflections: 0.0579
• Weighted residual factors for significantly intense reflections: 0.1579
• Weighted residual factors for all reflections included in the refinement: 0.2117
• Goodness-of-fit parameter for all reflections included in the refinement: 1.07
• Diffraction radiation wavelength: 0.71075 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No