Information card for entry 7153080

Structure parameters

• Formula: C26 H21 Br N2 O2
• Calculated formula: C26 H21 Br N2 O2
• SMILES: Brc1ccc([C@@H]2[C@@H](C(=O)Oc3n(nc(c23)C)c2ccccc2)Cc2ccccc2)cc1
• Title of publication: N-Heterocyclic carbene-catalyzed highly enantioselective synthesis of substituted dihydropyranopyrazolones.
• Authors of publication: Zhang, Han-Ming; Lv, Hui; Ye, Song
• Journal of publication: Organic & biomolecular chemistry
• Year of publication: 2013
• Journal volume: 11
• Journal issue: 37
• Pages of publication: 6255 - 6257
• a: 9.7691 ± 0.0004 Å
• b: 9.7691 ± 0.0004 Å
• c: 39.742 ± 0.003 Å
• α: 90°
• β: 90°
• γ: 120°
• Cell volume: 3284.7 ± 0.3 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 5
• Space group number: 152
• Hermann-Mauguin space group symbol: P 31 2 1
• Hall space group symbol: P 31 2"
• Residual factor for all reflections: 0.0426
• Residual factor for significantly intense reflections: 0.0393
• Weighted residual factors for significantly intense reflections: 0.0856
• Weighted residual factors for all reflections included in the refinement: 0.0872
• Goodness-of-fit parameter for all reflections included in the refinement: 1.15
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No