Information card for entry 4035841

Structure parameters

• Formula: C13 H12 Cl N O4 S
• Calculated formula: C13 H12 Cl N O4 S
• SMILES: ClS(=O)(=O)[C@@H]1C[C@H]2C(=O)N(C(=O)[C@@H]12)Cc1ccccc1.ClS(=O)(=O)[C@H]1C[C@@H]2C(=O)N(C(=O)[C@H]12)Cc1ccccc1
• Title of publication: [2+2]-Photocycloaddition of N-Benzylmaleimide to Alkenes As an Approach to Functional 3-Azabicyclo[3.2.0]heptanes.
• Authors of publication: Skalenko, Yevhen A.; Druzhenko, Tetiana V.; Denisenko, Aleksandr V.; Samoilenko, Maryna V.; Dacenko, Oleksandr P.; Trofymchuk, Serhii A.; Grygorenko, Oleksandr O.; Tolmachev, Andrey A.; Mykhailiuk, Pavel K.
• Journal of publication: The Journal of organic chemistry
• Year of publication: 2018
• Journal volume: 83
• Journal issue: 12
• Pages of publication: 6275 - 6289
• a: 29.204 ± 0.003 Å
• b: 5.9824 ± 0.0006 Å
• c: 18.1623 ± 0.0017 Å
• α: 90°
• β: 120.993 ± 0.014°
• γ: 90°
• Cell volume: 2720.1 ± 0.6 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 6
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.1087
• Residual factor for significantly intense reflections: 0.0566
• Weighted residual factors for significantly intense reflections: 0.1378
• Weighted residual factors for all reflections included in the refinement: 0.1657
• Goodness-of-fit parameter for all reflections included in the refinement: 0.917
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No