Information card for entry 7153465

Structure parameters

• Formula: C16 H14 N2 S
• Calculated formula: C16 H14 N2 S
• SMILES: S=c1n(c(cc(C)n1)C)c1cccc2c1cccc2
• Title of publication: Generation and amplification of optical activity of axially chiral N-(1-naphthyl)-2(1H)-pyrimidinethione by crystallization.
• Authors of publication: Sakamoto, Masami; Yagishita, Fumitoshi; Ando, Masaru; Sasahara, Yuich; Kamataki, Norifumi; Ohta, Mai; Mino, Takashi; Kasashima, Yoshio; Fujita, Tsutomu
• Journal of publication: Organic & biomolecular chemistry
• Year of publication: 2010
• Journal volume: 8
• Journal issue: 23
• Pages of publication: 5418 - 5422
• a: 7.6223 ± 0.0003 Å
• b: 7.6223 ± 0.0003 Å
• c: 23.186 ± 0.002 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1347.09 ± 0.14 ų
• Cell temperature: 173 K
• Ambient diffraction temperature: 173 K
• Number of distinct elements: 4
• Space group number: 78
• Hermann-Mauguin space group symbol: P 43
• Hall space group symbol: P 4cw
• Residual factor for all reflections: 0.0467
• Residual factor for significantly intense reflections: 0.0384
• Weighted residual factors for significantly intense reflections: 0.0892
• Weighted residual factors for all reflections included in the refinement: 0.0938
• Goodness-of-fit parameter for all reflections included in the refinement: 1.034
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No