Information card for entry 2240032

Structure parameters

• Common name: Pyr-beta-3,3-Ac6c-OH
• Chemical name: 2-[1-(Pyrazine-2-amido)cyclohexyl]acetic acid
• Formula: C13 H17 N3 O3
• Calculated formula: C13 H17 N3 O3
• SMILES: c1nccnc1C(=O)NC1(CC(=O)O)CCCCC1
• Title of publication: Conformation and crystal structures of 1-aminocyclohexaneacetic acid (β^3,3^Ac~6~c) in N-protected derivatives
• Authors of publication: Ahmad Wani, Naiem; Gupta, Vivek K.; Kant, Rajni; Aravinda, Subrayashastry; Rai, Rajkishor
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2014
• Journal volume: 70
• Journal issue: 11
• Pages of publication: 272 - 277
• a: 8.7135 ± 0.0001 Å
• b: 10.5321 ± 0.0001 Å
• c: 14.3907 ± 0.0002 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1320.66 ± 0.03 ų
• Cell temperature: 291 K
• Ambient diffraction temperature: 291 K
• Number of distinct elements: 4
• Space group number: 29
• Hermann-Mauguin space group symbol: P c a 21
• Hall space group symbol: P 2c -2ac
• Residual factor for all reflections: 0.0462
• Residual factor for significantly intense reflections: 0.0418
• Weighted residual factors for significantly intense reflections: 0.1019
• Weighted residual factors for all reflections included in the refinement: 0.1056
• Goodness-of-fit parameter for all reflections included in the refinement: 1.041
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes