Information card for entry 2218008

Structure parameters

• Common name: Methyl 3-{[1-(4-hydroxyphenyl)-2-methoxy-2-oxoethyl]amino}-3-oxopropanoate hemihydrate
• Chemical name: Methyl 2-{[(4-hydroxyphenyl)(methoxycarbonyl)methyl]aminocarbonyl}ethanoate hemihydrate
• Formula: C13 H16 N O6.5
• Calculated formula: C13 H16 N O6.5
• SMILES: O.O=C(OC)CC(=O)N[C@H](C(=O)OC)c1ccc(O)cc1
• Title of publication: Methyl 2-{[(4-hydroxyphenyl)(methoxycarbonyl)methyl]aminocarbonyl}ethanoate hemihydrate
• Authors of publication: Mohammat, M. Fazli; Shaameri, Zurina; Hamzah, A. Sazali; Kamarulzaman, N.; Fun, Hoong-Kun; Chantrapromma, Suchada
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2008
• Journal volume: 64
• Journal issue: 4
• Pages of publication: o663 - o664
• a: 22.7764 ± 0.0012 Å
• b: 5.3046 ± 0.0003 Å
• c: 13.0686 ± 0.0006 Å
• α: 90°
• β: 117.612 ± 0.003°
• γ: 90°
• Cell volume: 1399.11 ± 0.13 ų
• Cell temperature: 100 ± 0.1 K
• Ambient diffraction temperature: 100 ± 0.1 K
• Number of distinct elements: 4
• Space group number: 5
• Hermann-Mauguin space group symbol: C 1 2 1
• Hall space group symbol: C 2y
• Residual factor for all reflections: 0.0509
• Residual factor for significantly intense reflections: 0.0398
• Weighted residual factors for significantly intense reflections: 0.0851
• Weighted residual factors for all reflections included in the refinement: 0.0904
• Goodness-of-fit parameter for all reflections included in the refinement: 1.057
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes