Information card for entry 7055113

Structure parameters

• Chemical name: (2E)-N-(2-methoxyphenyl)-2-(2,3,4,4a-tetrahydro-1H-xanthen-1-ylidene)hydrazinecarbothioamide
• Formula: C21 H21 N3 O2 S
• Calculated formula: C21 H21 N3 O2 S
• SMILES: S=C(N/N=C1/C2=Cc3c(OC2CCC1)cccc3)Nc1ccccc1OC
• Title of publication: Me3N-promoted synthesis of 2,3,4,4a-tetrahydroxanthen-1-one: preparation of thiosemicarbazone derivatives, their solid state self-assembly and antimicrobial properties
• Authors of publication: Hameed, Aminah; Shafiq, Zahid; Yaqub, Muhammad; Hussain, Mazhar; Hussain, Muhammad Ajaz; Afzal, Muhammad; Tahir, Muhammad Nawaz; Naseer, Muhammad Moazzam
• Journal of publication: New J. Chem.
• Year of publication: 2015
• Journal volume: 39
• Journal issue: 12
• Pages of publication: 9351
• a: 8.1682 ± 0.0011 Å
• b: 10.1121 ± 0.0012 Å
• c: 12.2265 ± 0.0015 Å
• α: 106.817 ± 0.005°
• β: 96.61 ± 0.005°
• γ: 94.955 ± 0.005°
• Cell volume: 952.6 ± 0.2 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: 0.123
• Residual factor for significantly intense reflections: 0.0641
• Weighted residual factors for significantly intense reflections: 0.171
• Weighted residual factors for all reflections included in the refinement: 0.2036
• Goodness-of-fit parameter for all reflections included in the refinement: 1.038
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No