Information card for entry 7224943

Structure parameters

• Common name: (Z)-6-Amino-3-(2-bromobenzylidene)-10-(2-bromophenyl)-4-oxo-8-(p-tolyl)-2-thiaspiro[4.5]deca-6,8-diene-7-carbonitrile
• Chemical name: (Z)-6-Amino-3-(2-bromobenzylidene)-10-(2-bromophenyl)-4-oxo-8-(p-tolyl)-2-thiaspiro[4.5]deca-6,8-diene-7-carbonitrile
• Formula: C30 H22 Br2 N2 O S
• Calculated formula: C30 H22 Br2 N2 O S
• SMILES: c1(ccccc1/C=C\1C(=O)[C@]2(CS1)[C@@H](C=C(C(=C2N)C#N)c1ccc(cc1)C)c1c(cccc1)Br)Br.c1(ccccc1/C=C\1C(=O)[C@@]2(CS1)[C@H](C=C(C(=C2N)C#N)c1ccc(cc1)C)c1c(cccc1)Br)Br
• Title of publication: Synthesis of highly functionalized 2-thiaspiro[4.5]deca-6,8-dienes via atom efficient tandem Michael addition/Thorpe-Ziegler cyclization
• Authors of publication: Anusha Rani, Mani; Vivek Kumar, Sundaravel; Roja, Somi; Almansour, Abdulrahman Ibrahim; Kumar, Raju; Athimoolam, S.; Raju, Ranjith Kumar
• Journal of publication: RSC Adv.
• Year of publication: 2016
• a: 7.8301 ± 0.0004 Å
• b: 9.9382 ± 0.0006 Å
• c: 18.0845 ± 0.0011 Å
• α: 76.797 ± 0.009°
• β: 83.778 ± 0.008°
• γ: 77.976 ± 0.006°
• Cell volume: 1337.29 ± 0.14 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 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: 0.0379
• Residual factor for significantly intense reflections: 0.0288
• Weighted residual factors for significantly intense reflections: 0.0708
• Weighted residual factors for all reflections included in the refinement: 0.0736
• 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