Information card for entry 7127338

Structure parameters

• Formula: C29 H23 N O2
• Calculated formula: C29 H23 N O2
• SMILES: Oc1c(N2C(=C(C[C@@H]2c2ccccc2)C(=O)c2ccccc2)c2ccccc2)cccc1
• 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: 7.1433 ± 0.0002 Å
• b: 16.4271 ± 0.0005 Å
• c: 18.919 ± 0.0006 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2220.03 ± 0.12 ų
• Cell temperature: 143 ± 2 K
• Ambient diffraction temperature: 143 ± 2 K
• Number of distinct elements: 4
• 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: 0.0455
• Residual factor for significantly intense reflections: 0.0419
• Weighted residual factors for significantly intense reflections: 0.0994
• Weighted residual factors for all reflections included in the refinement: 0.1013
• Goodness-of-fit parameter for all reflections included in the refinement: 1.079
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No