Information card for entry 2228920

Structure parameters

• Chemical name: {2-[(Benzoyloxy)methyl]-1-oxo-3<i>H</i>-pyrrolizin-2-yl}methyl benzoate
• Formula: C23 H19 N O5
• Calculated formula: C23 H19 N O5
• SMILES: O=C(OCC1(C(=O)c2n(ccc2)C1)COC(=O)c1ccccc1)c1ccccc1
• Title of publication: {2-[(Benzoyloxy)methyl]-1-oxo-3<i>H</i>-pyrrolizin-2-yl}methyl benzoate
• Authors of publication: Ali, Yousaf; Yousuf, Sammer; Afza, Nighat; Peng, Yu; Kalhoro, Mahboob Ali
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2011
• Journal volume: 67
• Journal issue: 1
• Pages of publication: o172 - o173
• a: 8.0438 ± 0.0008 Å
• b: 11.9359 ± 0.0013 Å
• c: 12.0614 ± 0.0013 Å
• α: 64.417 ± 0.002°
• β: 72.67 ± 0.002°
• γ: 77.39 ± 0.002°
• Cell volume: 991.65 ± 0.18 ų
• Cell temperature: 298 ± 2 K
• Ambient diffraction temperature: 298 ± 2 K
• Number of distinct elements: 4
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0882
• Residual factor for significantly intense reflections: 0.0572
• Weighted residual factors for significantly intense reflections: 0.1412
• Weighted residual factors for all reflections included in the refinement: 0.1613
• Goodness-of-fit parameter for all reflections included in the refinement: 1.012
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes