Information card for entry 4506713

Structure parameters

• Chemical name: 2-fluorobenzoylcarvacryl thiourea, Form IA
• Formula: C18 H19 F N2 O2 S
• Calculated formula: C18 H19 F N2 O2 S
• SMILES: S=C(NC(=O)c1c(F)cccc1)Nc1c(cc(O)c(c1)C)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: 10.0715 ± 0.0004 Å
• b: 14.8192 ± 0.0007 Å
• c: 11.8886 ± 0.0006 Å
• α: 87.715 ± 0.004°
• β: 90.239 ± 0.003°
• γ: 89.911 ± 0.003°
• Cell volume: 1772.96 ± 0.14 ų
• Cell temperature: 295 ± 1 K
• Ambient diffraction temperature: 295 ± 1 K
• Number of distinct elements: 6
• Space group number: 1
• Hermann-Mauguin space group symbol: P 1
• Hall space group symbol: P 1
• Residual factor for all reflections: 0.0849
• Residual factor for significantly intense reflections: 0.0475
• Weighted residual factors for significantly intense reflections: 0.0781
• Weighted residual factors for all reflections included in the refinement: 0.0853
• Goodness-of-fit parameter for all reflections included in the refinement: 0.853
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No