Information card for entry 4030155

Structure parameters

• Formula: C21 H18 Br N O
• Calculated formula: C21 H18 Br N O
• SMILES: Brc1ccc2Oc3c(cccc3)[C@H](Nc2c1)C#CC1=CCCCC1
• Title of publication: Asymmetric alkynylation of seven-membered cyclic imines by combining chiral phosphoric acids and Ag(I) catalysts: synthesis of 11-substituted-10,11-dihydrodibenzo[b,f][1,4]oxazepine derivatives.
• Authors of publication: Ren, Yuan-Yuan; Wang, You-Qing; Liu, Shuang
• Journal of publication: The Journal of organic chemistry
• Year of publication: 2014
• Journal volume: 79
• Journal issue: 23
• Pages of publication: 11759 - 11767
• a: 5.8502 ± 0.0007 Å
• b: 11.47 ± 0.0014 Å
• c: 26.509 ± 0.003 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1778.8 ± 0.4 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 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: 0.0639
• Residual factor for significantly intense reflections: 0.0397
• Weighted residual factors for significantly intense reflections: 0.0828
• Weighted residual factors for all reflections included in the refinement: 0.0908
• Goodness-of-fit parameter for all reflections included in the refinement: 0.993
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No