Information card for entry 7150813

Structure parameters

• Common name: 'N-((1S, 3S)-2,2-dichloro-1,3-dimethylcyclopropanecarbonyl)- (1S)-1-phenylethylam
• Formula: C14 H17 Cl2 N O
• Calculated formula: C14 H17 Cl2 N O
• SMILES: ClC1(Cl)[C@H]([C@@]1(C)C(=O)N[C@@H](C)c1ccccc1)C
• Title of publication: Practical, general, and systematic method for optical resolution of gem-dihalo- and monohalocyclopropanecarboxylic acids utilizing chiral 1,1′-binaphtholmonomethyl ethers: Application to the synthesis of three chiral pesticides
• Authors of publication: Yasukochi, Hiroaki; Atago, Takayuki; Tanaka, Akihiro; Nakatsuji, Hidefumi; Yoshida, Eri; Kakehi, Akikazu; Nishii, Yoshinori; Tanabe, Yoo
• Journal of publication: Organic & Biomolecular Chemistry
• Year of publication: 2008
• Journal volume: 6
• Journal issue: 3
• Pages of publication: 540 - 547
• a: 9.82 ± 0.03 Å
• b: 9.82 ± 0.03 Å
• c: 16.09 ± 0.03 Å
• α: 90°
• β: 101.08 ± 0.16°
• γ: 90°
• Cell volume: 1523 ± 7 ų
• Cell temperature: 296.1 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 significantly intense reflections: 0.0601
• Weighted residual factors for all reflections included in the refinement: 0.2149
• Goodness-of-fit parameter for all reflections included in the refinement: 0.955
• Diffraction radiation wavelength: 0.71069 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No