Information card for entry 1551881

Structure parameters

• Formula: C18 H16.19 Br N2 O1.6
• Calculated formula: C18 H16.192 Br N2 O1.596
• SMILES: c1(Br)ccc(C(=O)N2[C@H](CCC2)c2ccc(C#N)cc2)cc1.O
• Title of publication: Stereoretentive Pd-catalysed Stille cross-coupling reactions of secondary alkyl azastannatranes and aryl halides
• Authors of publication: Ling Li; Chao-Yuan Wang; Rongcai Huang; Mark R. Biscoe
• Journal of publication: Nature Chemistry
• Year of publication: 2013
• Journal volume: 5
• Pages of publication: 607 - 612
• a: 7.4574 ± 0.0004 Å
• b: 5.66 ± 0.0003 Å
• c: 19.1444 ± 0.0011 Å
• α: 90°
• β: 97.282 ± 0.001°
• γ: 90°
• Cell volume: 801.55 ± 0.08 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 5
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.0265
• Residual factor for significantly intense reflections: 0.0236
• Weighted residual factors for significantly intense reflections: 0.0553
• Weighted residual factors for all reflections included in the refinement: 0.0564
• Goodness-of-fit parameter for all reflections included in the refinement: 1.048
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No