Information card for entry 4506716

Structure parameters

• Chemical name: 2,6-difluorobenzoylcarvacryl thiourea
• Formula: C18 H18 F2 N2 O2 S
• Calculated formula: C18 H18 F2 N2 O2 S
• SMILES: S=C(NC(=O)c1c(cccc1F)F)Nc1c(cc(c(c1)C)O)C(C)C
• Title of publication: Tracing a Common “Origin” of Phase Transformation, Polymorphism, Disorder, Isosterism, and Isostructuralism in Fluorobenzoylcarvacryl Thiourea
• Authors of publication: Dikundwar, Amol G.; Pete, Umesh D.; Zade, Chetan M.; Bendre, Ratnamala S.; Guru Row, Tayur N.
• Journal of publication: Crystal Growth & Design
• Year of publication: 2012
• Journal volume: 12
• Journal issue: 9
• Pages of publication: 4530
• a: 23.42 ± 0.0019 Å
• b: 10.788 ± 0.0009 Å
• c: 13.5978 ± 0.0012 Å
• α: 90°
• β: 95.991 ± 0.003°
• γ: 90°
• Cell volume: 3416.8 ± 0.5 ų
• Cell temperature: 100 ± 1 K
• Ambient diffraction temperature: 100 ± 1 K
• Number of distinct elements: 6
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.0468
• Residual factor for significantly intense reflections: 0.0422
• Weighted residual factors for significantly intense reflections: 0.1093
• Weighted residual factors for all reflections included in the refinement: 0.1121
• Goodness-of-fit parameter for all reflections included in the refinement: 1.039
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No