Information card for entry 4029665

Structure parameters

• Formula: C29 H26 N2 O2 S
• Calculated formula: C29 H26 N2 O2 S
• SMILES: S(=O)(=O)(N1[C@@H]2N([C@@H](C1)c1ccccc1)Cc1c(c3c2cccc3)cccc1)c1ccc(cc1)C.S(=O)(=O)(N1[C@H]2N([C@H](C1)c1ccccc1)Cc1c(c3c2cccc3)cccc1)c1ccc(cc1)C
• Title of publication: Syntheses of Imidazo-, Oxa-, and Thiazepine Ring Systems via Ring-Opening of Aziridines/Cu-Catalyzed C-N/C-C Bond Formation.
• Authors of publication: Ghorai, Manas K.; Sahoo, Ashis Kumar; Bhattacharyya, Aditya
• Journal of publication: The Journal of organic chemistry
• Year of publication: 2014
• Journal volume: 79
• Journal issue: 14
• Pages of publication: 6468 - 6479
• a: 10.604 ± 0.005 Å
• b: 10.677 ± 0.005 Å
• c: 11.678 ± 0.005 Å
• α: 66.35 ± 0.005°
• β: 80.173 ± 0.005°
• γ: 74.336 ± 0.005°
• Cell volume: 1163.2 ± 0.9 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0531
• Residual factor for significantly intense reflections: 0.0394
• Weighted residual factors for significantly intense reflections: 0.0903
• Weighted residual factors for all reflections included in the refinement: 0.0975
• Goodness-of-fit parameter for all reflections included in the refinement: 1.02
• Diffraction radiation wavelength: 0.71069 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No