Information card for entry 7127340

Structure parameters

• Formula: C29 H23 N O S
• Calculated formula: C29 H23 N O S
• SMILES: S1[C@@]2(N([C@H](C[C@@H]2C(=O)c2ccccc2)c2ccccc2)c2ccccc12)c1ccccc1
• Title of publication: Lewis acid catalysed asymmetric cascade reaction of cyclopropyl ketones: concise synthesis of pyrrolobenzothiazoles.
• Authors of publication: Chang, Fenzhen; Shen, Bin; Wang, Sijing; Lin, Lili; Feng, Xiaoming
• Journal of publication: Chemical communications (Cambridge, England)
• Year of publication: 2020
• Journal volume: 56
• Journal issue: 87
• Pages of publication: 13429 - 13432
• a: 10.0966 ± 0.0005 Å
• b: 16.0127 ± 0.0008 Å
• c: 27.6462 ± 0.0014 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 4469.7 ± 0.4 ų
• Cell temperature: 170 ± 2 K
• Ambient diffraction temperature: 170 ± 2 K
• Number of distinct elements: 5
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.0336
• Residual factor for significantly intense reflections: 0.0305
• Weighted residual factors for significantly intense reflections: 0.0672
• Weighted residual factors for all reflections included in the refinement: 0.0691
• Goodness-of-fit parameter for all reflections included in the refinement: 1.055
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No