Information card for entry 4036432

Structure parameters

• Formula: C31 H30 N2 S
• Calculated formula: C31 H30 N2 S
• SMILES: s1c(nc(c1N(c1ccccc1)C12CC3CC(C1)CC(C3)C2)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: 9.624 ± 0.003 Å
• b: 24.158 ± 0.008 Å
• c: 10.334 ± 0.003 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2402.6 ± 1.3 ų
• Cell temperature: 193 ± 2 K
• Ambient diffraction temperature: 193 ± 2 K
• Number of distinct elements: 4
• Space group number: 33
• Hermann-Mauguin space group symbol: P n a 21
• Hall space group symbol: P 2c -2n
• Residual factor for all reflections: 0.0999
• Residual factor for significantly intense reflections: 0.0648
• Weighted residual factors for significantly intense reflections: 0.1061
• Weighted residual factors for all reflections included in the refinement: 0.1194
• Goodness-of-fit parameter for all reflections included in the refinement: 1.082
• Diffraction radiation wavelength: 0.71075 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No