Information card for entry 4038963

Structure parameters

• Formula: C14 H18 Br N O4 S
• Calculated formula: C14 H18 Br N O4 S
• SMILES: CS(=O)(=O)[C@H]1[C@H](N[C@@](C1)(C)C(=O)OC)c1ccc(cc1)Br.CS(=O)(=O)[C@@H]1[C@@H](N[C@](C1)(C)C(=O)OC)c1ccc(cc1)Br
• Title of publication: Reaction of Methyl Vinyl Sulfone with Schiff Bases Derived from -Alanine Methyl Ester and Aromatic Aldehydes
• Authors of publication: Vasin, V.A.; Kalyazina, V.A.; Petrova, P.S.; Somov, N.V.
• Journal of publication: RUSSIAN JOURNAL OF ORGANIC CHEMISTRY
• Year of publication: 2019
• Journal volume: 55
• Journal issue: 4
• Pages of publication: 426435 - -
• a: 11.0752 ± 0.0002 Å
• b: 10.4369 ± 0.0002 Å
• c: 14.7957 ± 0.0003 Å
• α: 90°
• β: 111.495 ± 0.002°
• γ: 90°
• Cell volume: 1591.3 ± 0.05 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 6
• 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: 0.0467
• Residual factor for significantly intense reflections: 0.0346
• Weighted residual factors for significantly intense reflections: 0.0809
• Weighted residual factors for all reflections included in the refinement: 0.0863
• Goodness-of-fit parameter for all reflections included in the refinement: 1.041
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No