Information card for entry 4035197

Structure parameters

• Chemical name: t-Butyl 1-(3aR,5,6,6aS-tetrahydro-4H-pyrrolo[3,4-d]isoxazol-3-yl)-2S-phenylethyl)carbamate
• Formula: C18 H25 N3 O3
• Calculated formula: C18 H25 N3 O3
• SMILES: O=C(OC(C)(C)C)N[C@@H](Cc1ccccc1)C1=NO[C@H]2[C@@H]1CNC2
• Title of publication: Tetrahydro-4 H-(pyrrolo[3,4- d]isoxazol-3-yl)methanamine: A Bicyclic Diamino Scaffold Stabilizing Parallel Turn Conformations.
• Authors of publication: Bucci, Raffaella; Giofré, Sabrina; Clerici, Francesca; Contini, Alessandro; Pinto, Andrea; Erba, Emanuela; Soave, Raffaella; Pellegrino, Sara; Gelmi, Maria Luisa
• Journal of publication: The Journal of organic chemistry
• Year of publication: 2018
• Journal volume: 83
• Journal issue: 19
• Pages of publication: 11493 - 11501
• a: 9.2524 ± 0.0007 Å
• b: 11.1911 ± 0.0008 Å
• c: 17.8291 ± 0.0013 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1846.1 ± 0.2 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 4
• 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: 0.1622
• Residual factor for significantly intense reflections: 0.0504
• Weighted residual factors for significantly intense reflections: 0.1105
• Weighted residual factors for all reflections included in the refinement: 0.1546
• Goodness-of-fit parameter for all reflections included in the refinement: 0.955
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No