Information card for entry 1508393

Structure parameters

• Chemical name: Benzyl[(1S)-1-(5-Amino-1,3,4-oxadiazol-2-yl)-2-phenylethyl]carbamate
• Formula: C18 H18 N4 O3
• Calculated formula: C18 H18 N4 O3
• SMILES: O=C(OCc1ccccc1)N[C@@H](Cc1ccccc1)c1oc(nn1)N
• Title of publication: Synthesis and Crystal Structure of Benzyl [(1S)-1-(5-amino-1,3,4-oxadiazol-2-yl)-2-phenylethyl]carbamate
• Authors of publication: Lοser, Reik; Nieger, Martin; Gυtschow, Michael
• Journal of publication: Crystals
• Year of publication: 2012
• Journal volume: 2
• Journal issue: 3
• Pages of publication: 1201 - 1209
• a: 9.8152 ± 0.0002 Å
• b: 9.6305 ± 0.0002 Å
• c: 9.8465 ± 0.0002 Å
• α: 90°
• β: 116.785 ± 0.001°
• γ: 90°
• Cell volume: 830.88 ± 0.03 ų
• Cell temperature: 123 ± 2 K
• Ambient diffraction temperature: 123 ± 2 K
• Number of distinct elements: 4
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.034
• Residual factor for significantly intense reflections: 0.0288
• Weighted residual factors for significantly intense reflections: 0.0607
• Weighted residual factors for all reflections included in the refinement: 0.0621
• Goodness-of-fit parameter for all reflections included in the refinement: 0.985
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No