Information card for entry 4036430

Structure parameters

• Formula: C28 H21 Cl N2 O S
• Calculated formula: C28 H21 Cl N2 O S
• SMILES: Clc1ccc(cc1)c1sc(N(c2ccccc2)c2ccccc2)c(n1)c1c(OC)cccc1
• 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: 10.159 ± 0.011 Å
• b: 10.402 ± 0.01 Å
• c: 11.754 ± 0.013 Å
• α: 99.353 ± 0.014°
• β: 107.006 ± 0.016°
• γ: 92.428 ± 0.016°
• Cell volume: 1167 ± 2 ų
• Cell temperature: 193.1 K
• Ambient diffraction temperature: 193 ± 2 K
• Number of distinct elements: 6
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0883
• Residual factor for significantly intense reflections: 0.057
• Weighted residual factors for significantly intense reflections: 0.1478
• Weighted residual factors for all reflections included in the refinement: 0.1744
• Goodness-of-fit parameter for all reflections included in the refinement: 1.034
• Diffraction radiation wavelength: 0.71075 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No