Information card for entry 7152783

Structure parameters

• Formula: C17 H10 Br N O4
• Calculated formula: C17 H10 Br N O4
• SMILES: c1(ccc(cc1)[C@H]1[C@@H](C21C(=O)c1ccccc1C2=O)N(=O)=O)Br
• Title of publication: An efficient organocatalytic enantioselective synthesis of spironitrocyclopropanes.
• Authors of publication: Das, Utpal; Tsai, Yi-Ling; Lin, Wenwei
• Journal of publication: Organic & biomolecular chemistry
• Year of publication: 2013
• Journal volume: 11
• Journal issue: 1
• Pages of publication: 44 - 47
• a: 9.2201 ± 0.0004 Å
• b: 5.4993 ± 0.0003 Å
• c: 14.8584 ± 0.0009 Å
• α: 90°
• β: 93.833 ± 0.003°
• γ: 90°
• Cell volume: 751.7 ± 0.07 ų
• Cell temperature: 200 ± 2 K
• Ambient diffraction temperature: 200 ± 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: 0.0451
• Residual factor for significantly intense reflections: 0.0299
• Weighted residual factors for significantly intense reflections: 0.0564
• Weighted residual factors for all reflections included in the refinement: 0.0825
• Goodness-of-fit parameter for all reflections included in the refinement: 0.964
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No