Information card for entry 2019415

Structure parameters

• Common name: Boc-Ant-Gpn-OMe
• Chemical name: Methyl 2-[1-({2-[(<i>tert</i>-butoxycarbonyl)amino]benzamido}methyl)cyclohexyl]acetate
• Formula: C22 H32 N2 O5
• Calculated formula: C22 H32 N2 O5
• SMILES: COC(=O)CC1(CCCCC1)CNC(=O)c1ccccc1NC(=O)OC(C)(C)C
• Title of publication: Conformation of a terminally protected βγ hybrid dipeptide Boc-Ant-Gpn-OMe stabilized by C~6~/C~7~ hydrogen bonds
• Authors of publication: Wani, Naiem Ahmad; Gupta, Vivek Kumar; Kant, Rajni; Aravinda, Subrayashastry; Rai, Rajkishor
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 2014
• Journal volume: 70
• Journal issue: 1
• Pages of publication: 46 - 49
• a: 9.8759 ± 0.0004 Å
• b: 7.823 ± 0.0003 Å
• c: 29.0542 ± 0.0011 Å
• α: 90°
• β: 97.873 ± 0.004°
• γ: 90°
• Cell volume: 2223.54 ± 0.15 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 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: 0.0867
• Residual factor for significantly intense reflections: 0.0595
• Weighted residual factors for significantly intense reflections: 0.1221
• Weighted residual factors for all reflections included in the refinement: 0.1376
• Goodness-of-fit parameter for all reflections included in the refinement: 1.013
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes