Information card for entry 1552391

Structure parameters

• Formula: C26 H31 N O4
• Calculated formula: C26 H31 N O4
• SMILES: O=C(OC)C1([C@]2([C@H](Nc3ccccc3)CC[C@@H]12)c1ccc(cc1)C(C)(C)C)C(=O)OC.O=C(OC)C1([C@@]2([C@@H](Nc3ccccc3)CC[C@H]12)c1ccc(cc1)C(C)(C)C)C(=O)OC
• Title of publication: Synthesis of Bicyclo[3.1.0]hexanes by (3+2) Annulation of Cyclopropenes with Aminocyclopropanes
• Authors of publication: Muriel, Bastian; Gagnebin, Alec; Waser, Jerome
• Journal of publication: Chemical Science
• Year of publication: 2019
• a: 16.1147 ± 0.00019 Å
• b: 12.70487 ± 0.00014 Å
• c: 22.6264 ± 0.0002 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 4632.42 ± 0.09 ų
• Cell temperature: 140 ± 0.1 K
• Ambient diffraction temperature: 140 ± 0.1 K
• Number of distinct elements: 4
• Space group number: 61
• Hermann-Mauguin space group symbol: P b c a
• Hall space group symbol: -P 2ac 2ab
• Residual factor for all reflections: 0.0425
• Residual factor for significantly intense reflections: 0.035
• Weighted residual factors for significantly intense reflections: 0.0891
• Weighted residual factors for all reflections included in the refinement: 0.0953
• Goodness-of-fit parameter for all reflections included in the refinement: 1.022
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No