Information card for entry 7107110

Structure parameters

• Formula: C25 H16 Br N O4
• Calculated formula: C25 H16 Br N O4
• SMILES: c1(ccccc1[C@](C)(C#CC#Cc1ccccc1)OC(=O)c1ccc(cc1)N(=O)=O)Br
• Title of publication: Catalytic enantioselective addition of terminal 1,3-diynes to aromatic ketones: facile access to chiral nonracemic tertiary alcohols
• Authors of publication: Tian-Lin Liu; Hai Ma; Fa-Guang Zhang; Yan Zheng; Jing Nie; Jun-An Ma
• Journal of publication: Chem.Commun.
• Year of publication: 2011
• Journal volume: 47
• Pages of publication: 12873
• a: 7.0214 ± 0.0006 Å
• b: 16.2366 ± 0.0016 Å
• c: 19.0401 ± 0.0018 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2170.6 ± 0.3 ų
• Cell temperature: 294 ± 2 K
• Ambient diffraction temperature: 294 ± 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: 0.0612
• Residual factor for significantly intense reflections: 0.0435
• Weighted residual factors for significantly intense reflections: 0.1104
• Weighted residual factors for all reflections included in the refinement: 0.1187
• Goodness-of-fit parameter for all reflections included in the refinement: 1.012
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No