Information card for entry 4506717

Structure parameters

• Chemical name: benzoylcarvacryl thiourea
• Formula: C18 H20 N2 O2 S
• Calculated formula: C18 H20 N2 O2 S
• SMILES: S=C(NC(=O)c1ccccc1)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: 23.4872 ± 0.0011 Å
• b: 10.7385 ± 0.0005 Å
• c: 13.6376 ± 0.0008 Å
• α: 90°
• β: 98.421 ± 0.005°
• γ: 90°
• Cell volume: 3402.6 ± 0.3 ų
• Cell temperature: 110 ± 1 K
• Ambient diffraction temperature: 110 ± 1 K
• Number of distinct elements: 5
• 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: 0.0664
• Residual factor for significantly intense reflections: 0.0449
• Weighted residual factors for significantly intense reflections: 0.0926
• Weighted residual factors for all reflections included in the refinement: 0.1031
• Goodness-of-fit parameter for all reflections included in the refinement: 1.006
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No