Information card for entry 4506714

Structure parameters

• Chemical name: 2-fluoro benzoyl carvacrol thiourea, FormIB
• 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: 10.0148 ± 0.0018 Å
• b: 14.78 ± 0.003 Å
• c: 11.601 ± 0.002 Å
• α: 90°
• β: 90.796 ± 0.003°
• γ: 90°
• Cell volume: 1717 ± 0.6 ų
• Cell temperature: 90 ± 1 K
• Ambient diffraction temperature: 90 ± 1 K
• Number of distinct elements: 6
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.0717
• Residual factor for significantly intense reflections: 0.0465
• Weighted residual factors for significantly intense reflections: 0.075
• Weighted residual factors for all reflections included in the refinement: 0.084
• Goodness-of-fit parameter for all reflections included in the refinement: 0.993
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No