Information card for entry 4038954

Structure parameters

• Formula: C16 H18 O8 S
• Calculated formula: C16 H18 O8 S
• SMILES: c1(ccc(cc1)C)S(=O)(=O)[C@@H]1[C@H](C1(C(=O)OC)C(=O)OC)C(=O)OC.c1(ccc(cc1)C)S(=O)(=O)[C@H]1[C@@H](C1(C(=O)OC)C(=O)OC)C(=O)OC
• Title of publication: Methyl (Z)-3-Bromo-3-(4-methylbenzenesulfonyl)prop-2-enoate: Synthesis and Reactions with Dimethyl Malonate and Methyl Acetoacetate
• Authors of publication: Vasin, V.A.; Bolusheva, I.Yu.; Razin, V.V.; Kapkaeva, S.R.; Petrov, P.S.; Somov, N.V.
• Journal of publication: Russian Journal of Organic Chemistry
• Year of publication: 2016
• Journal volume: 52
• Journal issue: 3
• Pages of publication: 299 - 306
• a: 8.596 ± 0.0004 Å
• b: 8.8154 ± 0.0004 Å
• c: 13.5747 ± 0.0006 Å
• α: 103.273 ± 0.004°
• β: 98.2 ± 0.004°
• γ: 114.451 ± 0.005°
• Cell volume: 877.98 ± 0.08 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 4
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0606
• Residual factor for significantly intense reflections: 0.0454
• Weighted residual factors for significantly intense reflections: 0.1157
• Weighted residual factors for all reflections included in the refinement: 0.1257
• Goodness-of-fit parameter for all reflections included in the refinement: 1.038
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No