Information card for entry 4036864

Structure parameters

• Formula: C27 H21 N O2 S2
• Calculated formula: C27 H21 N O2 S2
• SMILES: S(C(=S)N[C@@H]1[C@@H](c2c(OC1=O)ccc1ccccc21)c1ccccc1)Cc1ccccc1.S=C(SCc1ccccc1)N[C@@H]1C(=O)Oc2c(c3ccccc3cc2)[C@@H]1c1ccccc1
• Title of publication: Tandem Esterification/1,4-Addition-Type Friedel-Crafts Alkylation Reactions of Phenols/Naphthols with Olefinic Thioazlactones: Access to Functionalized 1,2-Dihydrobenzo[f]chromen-3-ones and 3,4-Dihydrochromen-2-ones.
• Authors of publication: Ziyaei Halimehjani, Azim; Khoshdoun, Maryam
• Journal of publication: The Journal of organic chemistry
• Year of publication: 2016
• Journal volume: 81
• Journal issue: 13
• Pages of publication: 5699 - 5704
• a: 10.715 ± 0.002 Å
• b: 25.322 ± 0.005 Å
• c: 17.325 ± 0.003 Å
• α: 90°
• β: 98.73 ± 0.03°
• γ: 90°
• Cell volume: 4646.2 ± 1.5 ų
• Cell temperature: 298 ± 2 K
• Ambient diffraction temperature: 298 ± 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: 0.3016
• Residual factor for significantly intense reflections: 0.0412
• Weighted residual factors for significantly intense reflections: 0.058
• Weighted residual factors for all reflections included in the refinement: 0.1085
• Goodness-of-fit parameter for all reflections included in the refinement: 0.436
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No