Information card for entry 7152640

Structure parameters

• Formula: C7 H12 N2 O2
• Calculated formula: C7 H12 N2 O2
• SMILES: C1(=O)CCNC(=O)C(C)(C)N1
• 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: 5.65 ± 0.0016 Å
• b: 7.884 ± 0.002 Å
• c: 9.777 ± 0.003 Å
• α: 110.051 ± 0.003°
• β: 90.33 ± 0.004°
• γ: 109.728 ± 0.003°
• Cell volume: 381.45 ± 0.19 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 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: 0.0367
• Residual factor for significantly intense reflections: 0.0353
• Weighted residual factors for significantly intense reflections: 0.0954
• Weighted residual factors for all reflections included in the refinement: 0.0965
• Goodness-of-fit parameter for all reflections included in the refinement: 1.039
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No