Information card for entry 4037113

Structure parameters

• Formula: C22 H19 Br N2 O2 S2
• Calculated formula: C22 H19 Br N2 O2 S2
• SMILES: Brc1ccc(cc1)C1SC(=N\c2ccccc2)/N(S(=O)(=O)c2ccc(cc2)C)C1
• Title of publication: Stereospecific Synthesis of 2-Iminothiazolidines via Domino Ring-Opening Cyclization of Activated Aziridines with Aryl- and Alkyl Isothiocyanates.
• Authors of publication: Bhattacharyya, Aditya; Kavitha, C. V.; Ghorai, Manas K.
• Journal of publication: The Journal of organic chemistry
• Year of publication: 2016
• Journal volume: 81
• Journal issue: 15
• Pages of publication: 6433 - 6443
• a: 14.3343 ± 0.0007 Å
• b: 12.9414 ± 0.0006 Å
• c: 12.2133 ± 0.0006 Å
• α: 90°
• β: 114.134 ± 0.001°
• γ: 90°
• Cell volume: 2067.6 ± 0.17 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: 0.0564
• Residual factor for significantly intense reflections: 0.0377
• Weighted residual factors for significantly intense reflections: 0.0717
• Weighted residual factors for all reflections included in the refinement: 0.0772
• Goodness-of-fit parameter for all reflections included in the refinement: 1.015
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No