Information card for entry 4026318

Structure parameters

• Formula: C10 H14 Br N3 O4
• Calculated formula: C10 H14 Br N3 O4
• SMILES: Brc1n([C@](C(=O)OC)(CNC(=O)OC)C)ccn1
• Title of publication: Stereocontrolled Ring-Opening of a Hindered Sulfamidate with Nitrogen-Containing Aromatic Heterocycles: Synthesis of Chiral Quaternary Imidazole Derivatives
• Authors of publication: Lara Mata; Gonzalo Jiménez-Osés; Alberto Avenoza; Jesús H. Busto; Jesús M. Peregrina
• Journal of publication: Journal of Organic Chemistry
• Year of publication: 2011
• Journal volume: 76
• Pages of publication: 4034 - 4042
• a: 7.575 ± 0.0001 Å
• b: 7.573 ± 0.0001 Å
• c: 45.441 ± 0.001 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2606.74 ± 0.08 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 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: 0.0831
• Residual factor for significantly intense reflections: 0.0505
• Weighted residual factors for significantly intense reflections: 0.0752
• Weighted residual factors for all reflections included in the refinement: 0.0873
• Goodness-of-fit parameter for all reflections included in the refinement: 1.071
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No