Information card for entry 7226416

Structure parameters

• Formula: C15 H13 N3 O S
• Calculated formula: C15 H13 N3 O S
• SMILES: s1c(nc(c1)C)NC(=O)Nc1c2ccccc2ccc1
• Title of publication: Conformational adjustments over synthons of urea and thiourea based assemblies
• Authors of publication: Phukan, Nithi; Baruah, Jubaraj B.
• Journal of publication: CrystEngComm
• Year of publication: 2016
• Journal volume: 18
• Journal issue: 40
• Pages of publication: 7753
• a: 8.4428 ± 0.0008 Å
• b: 22.3348 ± 0.0019 Å
• c: 7.7119 ± 0.0007 Å
• α: 90°
• β: 106.99 ± 0.006°
• γ: 90°
• Cell volume: 1390.8 ± 0.2 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0718
• Residual factor for significantly intense reflections: 0.0439
• Weighted residual factors for significantly intense reflections: 0.0725
• Weighted residual factors for all reflections included in the refinement: 0.0811
• Goodness-of-fit parameter for all reflections included in the refinement: 1.071
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No