Information card for entry 2213973

Structure parameters

• Chemical name: 2-(2-Ammonioethylaminocarbonyl)benzoate hemihydrate
• Formula: C10 H13 N2 O3.5
• Calculated formula: C10 H13 N2 O3.5
• SMILES: c1(C(=O)[O-])ccccc1C(=O)NCC[NH3+].O
• Title of publication: 2-[(2-Ammonioethyl)aminocarbonyl]benzoate hemihydrate
• Authors of publication: D. Chellappa; S. Chitralekha; D. Sakthilatha; S. Athimoolam; S. Natarajan
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2007
• Journal volume: 63
• Journal issue: 6
• Pages of publication: o2875 - o2876
• a: 9.0609 ± 0.0009 Å
• b: 8.6714 ± 0.0012 Å
• c: 27.0214 ± 0.0019 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2123.1 ± 0.4 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 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: 0.0788
• Residual factor for significantly intense reflections: 0.0503
• Weighted residual factors for significantly intense reflections: 0.1347
• Weighted residual factors for all reflections included in the refinement: 0.1525
• Goodness-of-fit parameter for all reflections included in the refinement: 1.154
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes