Information card for entry 7131561

Structure parameters

• Formula: C21 H23 N3 O2
• Calculated formula: C21 H23 N3 O2
• SMILES: O([C@H]1C[C@H](n2nnc(c2)c2ccccc2)[C@H]1COCc1ccccc1)C.O([C@@H]1C[C@@H](n2nnc(c2)c2ccccc2)[C@@H]1COCc1ccccc1)C
• Title of publication: Synthesis of 2-substituted bicyclo[1.1.0]butanes <i>via</i> zincocyclopropanation using bromoform as the carbenoid precursor.
• Authors of publication: Thai-Savard, Léa; Charette, André B
• Journal of publication: Chemical communications (Cambridge, England)
• Year of publication: 2023
• Journal volume: 59
• Journal issue: 35
• Pages of publication: 5273 - 5276
• a: 15.3404 ± 0.0006 Å
• b: 5.5177 ± 0.0002 Å
• c: 21.3195 ± 0.0008 Å
• α: 90°
• β: 97.548 ± 0.002°
• γ: 90°
• Cell volume: 1788.93 ± 0.12 ų
• Cell temperature: 150 K
• Ambient diffraction temperature: 150 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0551
• Residual factor for significantly intense reflections: 0.0379
• Weighted residual factors for significantly intense reflections: 0.0936
• Weighted residual factors for all reflections included in the refinement: 0.1021
• Goodness-of-fit parameter for all reflections included in the refinement: 1.054
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.34139 Å
• Diffraction radiation type: GaKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No