Information card for entry 2019621

Structure parameters

• Common name: Pyr-Gpn-NH-NH-Pyr
• Chemical name: <i>N</i>-[(1-{2-Oxo-2-[2-(pyrazin-2-ylcarbonyl)hydrazin-1-\ yl]ethyl}cyclohexyl)methyl]pyrazine-2-carboxamide monohydrate
• Formula: C19 H25 N7 O4
• Calculated formula: C19 H25 N7 O4
• SMILES: n1ccncc1C(=O)NCC1(CC(=O)NNC(=O)c2cnccn2)CCCCC1.O
• Title of publication: An unusual conformation of gabapentin (Gpn) in Pyr-Gpn-NH-NH-Pyr stabilized by weak interactions
• 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: 8
• a: 13.6666 ± 0.0006 Å
• b: 9.6505 ± 0.0005 Å
• c: 15.1672 ± 0.0007 Å
• α: 90°
• β: 95.079 ± 0.005°
• γ: 90°
• Cell volume: 1992.54 ± 0.16 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/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.1065
• Residual factor for significantly intense reflections: 0.0491
• Weighted residual factors for significantly intense reflections: 0.0774
• Weighted residual factors for all reflections included in the refinement: 0.0979
• 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