Information card for entry 7206362

Structure parameters

• Formula: C14 H17 N3 O4
• Calculated formula: C14 H17 N3 O4
• SMILES: O=C([O-])c1[nH]nc(c1)C(=O)O.[NH3+]c1ccccc1C(C)C
• Title of publication: Exceptions to the rule: new hydrogen-bonded networks from an old reliable
• Authors of publication: Ugono, Onome; Rath, Nigam P.; Beatty, Alicia M.
• Journal of publication: CrystEngComm
• Year of publication: 2011
• Journal volume: 13
• Journal issue: 3
• Pages of publication: 753
• a: 6.8377 ± 0.0003 Å
• b: 8.6356 ± 0.0004 Å
• c: 13.3174 ± 0.0007 Å
• α: 90.211 ± 0.002°
• β: 104.461 ± 0.002°
• γ: 109.951 ± 0.002°
• Cell volume: 712.33 ± 0.06 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 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: 0.0406
• Residual factor for significantly intense reflections: 0.038
• Weighted residual factors for significantly intense reflections: 0.1068
• Weighted residual factors for all reflections included in the refinement: 0.109
• Goodness-of-fit parameter for all reflections included in the refinement: 1.04
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No