Information card for entry 1504733

Structure parameters

• Chemical name: 2,4-dinitro phenyl hydorazone of (+)-2-(3-Bromopropyl)- 1-methoxyoxalylcyclopropanecarboxylic acid methyl ester
• Formula: C17.25 H20 Br N4 O8.25
• Calculated formula: C17.25 H19 Br N4 O8.25
• SMILES: BrCCC[C@@H]1[C@@](C(=N\Nc2c(N(=O)=O)cc(N(=O)=O)cc2)\C(=O)OC)(C1)C(=O)OC.CO
• Title of publication: Rhodium-catalyzed highly enantio- and diastereoselective cotrimerization of alkenes and dialkyl acetylenedicarboxylates leading to furylcyclopropanes.
• Authors of publication: Shibata, Yu; Noguchi, Keiichi; Hirano, Masao; Tanaka, Ken
• Journal of publication: Organic letters
• Year of publication: 2008
• Journal volume: 10
• Journal issue: 13
• Pages of publication: 2825 - 2828
• a: 32.6745 ± 0.0006 Å
• b: 6.89073 ± 0.00012 Å
• c: 18.7222 ± 0.0003 Å
• α: 90°
• β: 93.278 ± 0.001°
• γ: 90°
• Cell volume: 4208.43 ± 0.13 ų
• Cell temperature: 193 K
• Ambient diffraction temperature: 193 K
• Number of distinct elements: 5
• Space group number: 5
• Hermann-Mauguin space group symbol: C 1 2 1
• Hall space group symbol: C 2y
• Residual factor for all reflections: 0.0399
• Residual factor for significantly intense reflections: 0.0335
• Weighted residual factors for significantly intense reflections: 0.095
• Weighted residual factors for all reflections included in the refinement: 0.0997
• Goodness-of-fit parameter for all reflections included in the refinement: 1.07
• Diffraction radiation wavelength: 1.54187 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No