Information card for entry 2241634

Structure parameters

• Chemical name: 3-[(<i>E</i>)-(2-Hydroxy-3-methoxybenzylidene)amino]-1-methyl-1-\ phenylthiourea
• Formula: C16 H17 N3 O2 S
• Calculated formula: C16 H17 N3 O2 S
• SMILES: c1(c(cccc1/C=N/NC(=S)N(C)c1ccccc1)OC)O
• Title of publication: Crystal structure of 3-[(<i>E</i>)-(2-hydroxy-3-methoxybenzylidene)amino]-1-methyl-1-phenylthiourea
• Authors of publication: Gangadharan, Rajeswari; Muralisankar, Mathiyan; Sreekanth, Anandaram; Rahman, Abdullakutty Anees; Sethusankar, K.
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2016
• Journal volume: 72
• Journal issue: 5
• Pages of publication: 608 - 611
• a: 9.6869 ± 0.0002 Å
• b: 12.614 ± 0.0002 Å
• c: 14.7498 ± 0.0003 Å
• α: 77.839 ± 0.001°
• β: 76.533 ± 0.0009°
• γ: 70.875 ± 0.001°
• Cell volume: 1638.19 ± 0.06 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0642
• Residual factor for significantly intense reflections: 0.0466
• Weighted residual factors for significantly intense reflections: 0.1274
• Weighted residual factors for all reflections included in the refinement: 0.139
• Goodness-of-fit parameter for all reflections included in the refinement: 1.05
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes