Information card for entry 4034781

Structure parameters

• Chemical name: (1S,3R,4S,7S)-7-(2,4-dichlorophenyl)-4,5-dimethyl-3-phenyl-2-oxa-5-azabicyclo[5.1.0]octan-6-one
• Formula: C20 H19 Cl2 N O2
• Calculated formula: C20 H19 Cl2 N O2
• SMILES: Clc1c([C@@]23[C@@H](O[C@H](c4ccccc4)[C@@H](N(C2=O)C)C)C3)ccc(Cl)c1
• Title of publication: Desymmetrization of Cyclopropenes via the Potassium-Templated Diastereoselective 7- exo- trig Cycloaddition of Tethered Amino Alcohols toward Enantiopure Cyclopropane-Fused Oxazepanones with Antimycobacterial Activity.
• Authors of publication: Maslivetc, Vladimir A.; Turner, Danielle N.; McNair, Kimberly N.; Frolova, Liliya; Rogelj, Snezna; Maslivetc, Anna A.; Aksenov, Nicolai A.; Rubina, Marina; Rubin, Michael
• Journal of publication: The Journal of organic chemistry
• Year of publication: 2018
• Journal volume: 83
• Journal issue: 10
• Pages of publication: 5650 - 5664
• a: 16.0106 ± 0.0004 Å
• b: 6.6008 ± 0.0001 Å
• c: 18.147 ± 0.0004 Å
• α: 90°
• β: 110.687 ± 0.003°
• γ: 90°
• Cell volume: 1794.17 ± 0.07 ų
• Cell temperature: 100 ± 0.1 K
• Ambient diffraction temperature: 100 ± 0.1 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 all reflections: 0.0521
• Residual factor for significantly intense reflections: 0.0509
• Weighted residual factors for significantly intense reflections: 0.1394
• Weighted residual factors for all reflections included in the refinement: 0.1417
• Goodness-of-fit parameter for all reflections included in the refinement: 1.085
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No