Information card for entry 7152639

Structure parameters

• Formula: C5 H8 N2 O2
• Calculated formula: C5 H8 N2 O2
• SMILES: C1(=O)CCNC(=O)CN1
• Title of publication: A convenient synthesis of difficult medium-sized cyclic peptides by Staudinger mediated ring-closure.
• Authors of publication: Ha, Khanh; Monbaliu, Jean-Christophe M; Williams, Byron C.; Pillai, Girinath G.; Ocampo, Charles E.; Zeller, Matthias; Stevens, Christian V.; Katritzky, Alan R.
• Journal of publication: Organic & biomolecular chemistry
• Year of publication: 2012
• Journal volume: 10
• Journal issue: 40
• Pages of publication: 8055 - 8058
• a: 9.243 ± 0.003 Å
• b: 7.153 ± 0.002 Å
• c: 8.902 ± 0.003 Å
• α: 90°
• β: 91.489 ± 0.004°
• γ: 90°
• Cell volume: 588.4 ± 0.3 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.037
• Residual factor for significantly intense reflections: 0.0346
• Weighted residual factors for significantly intense reflections: 0.0943
• Weighted residual factors for all reflections included in the refinement: 0.0965
• Goodness-of-fit parameter for all reflections included in the refinement: 1.053
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No