Information card for entry 4034883

Structure parameters

• Chemical name: tert-butyl 6-oxo-5,7,8-triphenyl-2,5-diazabicyclo[5.1.0]octane-2-carboxylate
• Formula: C30 H32 N2 O3
• Calculated formula: C30 H32 N2 O3
• SMILES: O=C1N(CCN([C@@H]2[C@@]1(c1ccccc1)[C@H]2c1ccccc1)C(=O)OC(C)(C)C)Cc1ccccc1.O=C1N(CCN([C@H]2[C@]1(c1ccccc1)[C@@H]2c1ccccc1)C(=O)OC(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: 46.2855 ± 0.0008 Å
• b: 9.98373 ± 0.00017 Å
• c: 11.17619 ± 0.00019 Å
• α: 90°
• β: 96.7896 ± 0.0017°
• γ: 90°
• Cell volume: 5128.32 ± 0.15 ų
• Cell temperature: 150 ± 0.1 K
• Ambient diffraction temperature: 150 ± 0.1 K
• Number of distinct elements: 4
• 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: 0.0573
• Residual factor for significantly intense reflections: 0.053
• Weighted residual factors for significantly intense reflections: 0.1411
• Weighted residual factors for all reflections included in the refinement: 0.1472
• Goodness-of-fit parameter for all reflections included in the refinement: 1.047
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No