Information card for entry 7206361

Structure parameters

• Formula: C15 H21 N3 O5
• Calculated formula: C15 H21 N3 O5
• SMILES: OC(=O)c1n[nH]c(c1)C(=O)[O-].[NH3+]c1c(cccc1CC)CC.O
• 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: 8.8953 ± 0.0002 Å
• b: 9.5137 ± 0.0005 Å
• c: 10.4456 ± 0.0003 Å
• α: 106.759 ± 0.001°
• β: 108.95 ± 0.001°
• γ: 99.042 ± 0.001°
• Cell volume: 769.25 ± 0.05 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: 0.0368
• Residual factor for significantly intense reflections: 0.0346
• Weighted residual factors for significantly intense reflections: 0.0978
• Weighted residual factors for all reflections included in the refinement: 0.0998
• Goodness-of-fit parameter for all reflections included in the refinement: 1.047
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No