Information card for entry 4507378

Structure parameters

• Common name: N7-(carboxymethylguanine)+K
• Formula: C7 H12 K N5 O6
• Calculated formula: C7 H12 K N5 O6
• SMILES: O=c1[nH]c(nc2ncn(c12)CC(=O)[O-])N.[K+].O.O.O
• Title of publication: Ion Channel-like Crystallographic Signatures in Modified Guanine‒Potassium/Sodium Interactions
• Authors of publication: Nagapradeep, N.; Sharma, Suneeta; Verma, Sandeep
• Journal of publication: Crystal Growth & Design
• Year of publication: 2013
• Journal volume: 13
• Journal issue: 2
• Pages of publication: 455
• a: 16.239 ± 0.005 Å
• b: 9.884 ± 0.004 Å
• c: 7.574 ± 0.003 Å
• α: 90°
• β: 100.516 ± 0.005°
• γ: 90°
• Cell volume: 1195.3 ± 0.8 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 5
• 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: 0.0796
• Residual factor for significantly intense reflections: 0.0539
• Weighted residual factors for significantly intense reflections: 0.1347
• Weighted residual factors for all reflections included in the refinement: 0.2098
• Goodness-of-fit parameter for all reflections included in the refinement: 1.208
• Diffraction radiation wavelength: 0.71069 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No