Information card for entry 4034884

Structure parameters

• Chemical name: (1S,4S,7S)-tert-butyl 5-benzyl-7-(4-hydroxyphenyl)-4-isopropyl-6-oxo-2,5-diazabicyclo[5.1.0]octane-2-carboxylate
• Formula: C27 H33 F N2 O3
• Calculated formula: C27 H33 F N2 O3
• SMILES: Fc1ccc(cc1)[C@]12C(=O)N([C@H](CN(C(=O)OC(C)(C)C)[C@H]1C2)C(C)C)Cc1ccccc1
• Title of publication: Metal-Templated Assembly of Cyclopropane-Fused Diazepanones and Diazecanones via exo- trig Nucleophilic Cyclization of Cyclopropenes with Tethered Carbamates.
• Authors of publication: Maslivetc, Vladimir A.; Frolova, Liliya V.; Rogelj, Snezna; Maslivetc, Anna A.; Rubina, Marina; Rubin, Michael
• Journal of publication: The Journal of organic chemistry
• Year of publication: 2018
• Journal volume: 83
• Journal issue: 22
• Pages of publication: 13743 - 13753
• a: 10.1247 ± 0.0001 Å
• b: 13.3032 ± 0.0001 Å
• c: 18.0026 ± 0.0001 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2424.79 ± 0.03 ų
• Cell temperature: 99 ± 2 K
• Ambient diffraction temperature: 99 ± 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: 0.0261
• Residual factor for significantly intense reflections: 0.0259
• Weighted residual factors for significantly intense reflections: 0.0668
• Weighted residual factors for all reflections included in the refinement: 0.067
• Goodness-of-fit parameter for all reflections included in the refinement: 1.069
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No