Information card for entry 2019190

Structure parameters

• Common name: Pyrazine-Gabapentin
• Chemical name: 2-{1-[(Pyrazin-2-ylformamido)methyl]cyclohexyl}acetic acid
• Formula: C14 H19 N3 O3
• Calculated formula: C14 H19 N3 O3
• SMILES: O=C(c1nccnc1)NCC1(CCCCC1)CC(=O)O
• Title of publication: <i>C</i>~5~ and <i>C</i>~7~ intramolecular hydrogen bonds stabilize the structure of <i>N</i>-pyrazinoyl-gabapentin (Pyr-Gpn-OH)
• 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: 2013
• Journal volume: 69
• Journal issue: 10
• Pages of publication: 1170 - 1172
• a: 7.7253 ± 0.0004 Å
• b: 8.6778 ± 0.0005 Å
• c: 11.5759 ± 0.0007 Å
• α: 72.136 ± 0.005°
• β: 87.59 ± 0.004°
• γ: 75.671 ± 0.004°
• Cell volume: 715.16 ± 0.07 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 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: 0.0889
• Residual factor for significantly intense reflections: 0.0496
• Weighted residual factors for significantly intense reflections: 0.1174
• Weighted residual factors for all reflections included in the refinement: 0.1614
• 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: No