Information card for entry 7127337

Structure parameters

• Formula: C29 H22 Br N O S
• Calculated formula: C29 H22 Br N O S
• SMILES: Brc1ccc([C@@H]2N3c4ccccc4S[C@]3([C@@H](C(=O)c3ccccc3)C2)c2ccccc2)cc1
• 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: 10.663 ± 0.0014 Å
• b: 9.0225 ± 0.0009 Å
• c: 12.3447 ± 0.0016 Å
• α: 90°
• β: 90.216 ± 0.005°
• γ: 90°
• Cell volume: 1187.6 ± 0.2 ų
• Cell temperature: 300 ± 2 K
• Ambient diffraction temperature: 300 ± 2 K
• Number of distinct elements: 6
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.0478
• Residual factor for significantly intense reflections: 0.0373
• Weighted residual factors for significantly intense reflections: 0.0864
• Weighted residual factors for all reflections included in the refinement: 0.0908
• Goodness-of-fit parameter for all reflections included in the refinement: 1.073
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No