Information card for entry 7226120

Structure parameters

• Formula: C22 H24 F2 N2 O2 S2
• Calculated formula: C22 H24 F2 N2 O2 S2
• SMILES: S1CC(=NOCCCON=C(c2ccc(F)cc2)CSCCC1)c1ccc(F)cc1
• Title of publication: Discovery of a new class of 16-membered (2Z, 11Z)-3,11-di(aryl/naphthyl)-1,13-dioxa-5,9-dithia-2,12-diazacyclohexadeca-2,11-dienes as novel anti-tumor agents
• Authors of publication: Bodireddy, Mohan Reddy; Mahla, Ranjeet Singh; P.Md., Khaja Mohinuddin; Gundala, Trivikram Reddy; Durbaka, Vijaya Raghava Prasad; Kumar, Himanshu; Nallagondu, Chinna Gangi Reddy
• Journal of publication: RSC Adv.
• Year of publication: 2016
• a: 5.2062 ± 0.0002 Å
• b: 11.8917 ± 0.0004 Å
• c: 17.4814 ± 0.0006 Å
• α: 88.39 ± 0.001°
• β: 83.617 ± 0.001°
• γ: 85.223 ± 0.001°
• Cell volume: 1071.64 ± 0.07 ų
• Cell temperature: 120 ± 2 K
• Ambient diffraction temperature: 120 ± 2 K
• Number of distinct elements: 6
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0281
• Residual factor for significantly intense reflections: 0.0261
• Weighted residual factors for significantly intense reflections: 0.063
• Weighted residual factors for all reflections included in the refinement: 0.0645
• Goodness-of-fit parameter for all reflections included in the refinement: 1.04
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No