Information card for entry 1555353

Structure parameters

• Formula: C21 H24 Br N O
• Calculated formula: C21 H24 Br N O
• SMILES: BrC[C@@H]1CN=C(O[C@H]1c1ccccc1)c1ccc(cc1)C(C)(C)C.BrC[C@H]1CN=C(O[C@@H]1c1ccccc1)c1ccc(cc1)C(C)(C)C
• Title of publication: Lewis Basic Sulfide Catalyzed Electrophilic Bromocyclization of Cyclopropylmethyl Amide.
• Authors of publication: Wong, Ying-Chieh; Ke, Zhihai; Yeung, Ying-Yeung
• Journal of publication: Organic letters
• Year of publication: 2015
• Journal volume: 17
• Journal issue: 20
• Pages of publication: 4944 - 4947
• a: 8.3568 ± 0.0005 Å
• b: 9.126 ± 0.0006 Å
• c: 13.2967 ± 0.0008 Å
• α: 72.212 ± 0.002°
• β: 72.822 ± 0.002°
• γ: 85.148 ± 0.002°
• Cell volume: 922.49 ± 0.1 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 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: 0.0423
• Residual factor for significantly intense reflections: 0.0347
• Weighted residual factors for significantly intense reflections: 0.0782
• Weighted residual factors for all reflections included in the refinement: 0.0814
• Goodness-of-fit parameter for all reflections included in the refinement: 1.051
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No