Information card for entry 7212185

Structure parameters

• Formula: C20 H13 N O2 S
• Calculated formula: C20 H13 N O2 S
• SMILES: O=C1C(=C(C(=O)c2ccccc12)C)Sc1nc2ccccc2cc1
• Title of publication: Development of novel thioether compound for spontaneous chiral crystallization
• Authors of publication: Kinuta, Takafumi; Yokoyama, Emi; Sato, Tomohiro; Tajima, Nobuo; Kuroda, Reiko; Matsubara, Yoshio; Imai, Yoshitane
• Journal of publication: CrystEngComm
• Year of publication: 2010
• Journal volume: 12
• Journal issue: 5
• Pages of publication: 1394
• a: 7.7637 ± 0.0006 Å
• b: 8.5895 ± 0.0006 Å
• c: 12.785 ± 0.0009 Å
• α: 105.386 ± 0.001°
• β: 98.584 ± 0.001°
• γ: 105.804 ± 0.001°
• Cell volume: 768.08 ± 0.1 ų
• Cell temperature: 115 ± 2 K
• Ambient diffraction temperature: 115 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0452
• Residual factor for significantly intense reflections: 0.0406
• Weighted residual factors for significantly intense reflections: 0.1033
• Weighted residual factors for all reflections included in the refinement: 0.1067
• Goodness-of-fit parameter for all reflections included in the refinement: 1.035
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No