Information card for entry 2238462

Structure parameters

• Common name: <i>N</i>^2^-(4-Methoxysalicylidene)arginine hemihydrate
• Chemical name: (2<i>S</i>)-5-{[Amino(iminiumyl)methyl]amino}-2-{[(1<i>Z</i>)-4-methoxy-2-oxidobenzylidene]azaniumyl}pentanoate hemihydrate
• Formula: C14 H21 N4 O4.5
• Calculated formula: C14 H21 N4 O4.5
• SMILES: COc1ccc(c(c1)[O-])/C=[NH+]/[C@H](C(=O)[O-])CCCNC(=[NH2+])N.O
• Title of publication: <i>N</i>^2^-(4-Methoxysalicylidene)arginine hemihydrate
• Authors of publication: Sethuram, M.; Bhargavi, G.; Dhandapani, M.; Amirthaganesan, G.; NizamMohideen, M.
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2013
• Journal volume: 69
• Journal issue: 8
• Pages of publication: o1301 - o1302
• a: 10.1828 ± 0.0011 Å
• b: 10.3414 ± 0.0011 Å
• c: 15.5542 ± 0.0016 Å
• α: 90°
• β: 102.688 ± 0.002°
• γ: 90°
• Cell volume: 1597.9 ± 0.3 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 4
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.0907
• Residual factor for significantly intense reflections: 0.0722
• Weighted residual factors for significantly intense reflections: 0.1561
• Weighted residual factors for all reflections included in the refinement: 0.1668
• Goodness-of-fit parameter for all reflections included in the refinement: 1.098
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes