Information card for entry 4034881

Structure parameters

• Chemical name: (1S,8S)-tert-butyl 8-(3-bromophenyl)-6-(4-fluorobenzyl)-7-oxo-2,6-diazabicyclo[6.1.0]nonane-2-carboxylate
• Formula: C25 H28 Br F N2 O3
• Calculated formula: C25 H28 Br F N2 O3
• SMILES: Brc1cc([C@@]23C(=O)N(CCCN(C(=O)OC(C)(C)C)[C@@H]2C3)Cc2ccc(F)cc2)ccc1.Brc1cc([C@]23C(=O)N(CCCN(C(=O)OC(C)(C)C)[C@H]2C3)Cc2ccc(F)cc2)ccc1
• 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: 13.2579 ± 0.0002 Å
• b: 26.1617 ± 0.0004 Å
• c: 6.9156 ± 0.0001 Å
• α: 90°
• β: 101.944 ± 0.002°
• γ: 90°
• Cell volume: 2346.74 ± 0.06 ų
• Cell temperature: 150 ± 0.1 K
• Ambient diffraction temperature: 150 ± 0.1 K
• Number of distinct elements: 6
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0352
• Residual factor for significantly intense reflections: 0.0293
• Weighted residual factors for significantly intense reflections: 0.0731
• Weighted residual factors for all reflections included in the refinement: 0.0771
• Goodness-of-fit parameter for all reflections included in the refinement: 1.038
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No