Information card for entry 1502277

Structure parameters

• Formula: C14 H15 Br N2 O2
• Calculated formula: C14 H15 Br N2 O2
• SMILES: C1c2[nH]c3c(cc(Br)cc3)c2CC[C@]1(CN(=O)=O)C
• Title of publication: Effect of high pressure on the organocatalytic asymmetric Michael reaction: highly enantioselective synthesis of γ-nitroketones with quaternary stereogenic centers.
• Authors of publication: Kwiatkowski, Piotr; Dudziński, Krzysztof; Łyżwa, Dawid
• Journal of publication: Organic letters
• Year of publication: 2011
• Journal volume: 13
• Journal issue: 14
• Pages of publication: 3624 - 3627
• a: 9.1006 ± 0.0001 Å
• b: 10.0753 ± 0.0002 Å
• c: 14.3954 ± 0.0002 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1319.93 ± 0.04 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 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: 0.0173
• Residual factor for significantly intense reflections: 0.0161
• Weighted residual factors for significantly intense reflections: 0.0399
• Weighted residual factors for all reflections included in the refinement: 0.0406
• Goodness-of-fit parameter for all reflections included in the refinement: 1.103
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No