Information card for entry 2233446

Structure parameters

• Chemical name: Methyl 2-[(carbamoylamino)imino]-2-(3-{1-[(carbamoylamino)imino]- 2-methoxy-2-oxoethyl}phenyl)acetate ethanol monosolvate monohydrate
• Formula: C16 H24 N6 O8
• Calculated formula: C16 H24 N6 O8
• SMILES: c1(cc(ccc1)/C(=N\NC(=O)N)C(=O)OC)C(=N\NC(=O)N)/C(=O)OC.C(C)O.O
• Title of publication: Methyl 2-[(carbamoylamino)imino]-2-(3-{1-[(carbamoylamino)imino]-2-methoxy-2-oxoethyl}phenyl)acetate ethanol monosolvate monohydrate
• Authors of publication: Ismatov, Dilmurot; Azizov, Umarkhon; Ashurov, Jamshid; Talipov, Samat
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2012
• Journal volume: 68
• Journal issue: 2
• Pages of publication: o464
• a: 7.581 ± 0.0002 Å
• b: 12.1216 ± 0.0003 Å
• c: 23.0379 ± 0.0007 Å
• α: 90°
• β: 97.254 ± 0.003°
• γ: 90°
• Cell volume: 2100.1 ± 0.1 ų
• Cell temperature: 294 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.064
• Residual factor for significantly intense reflections: 0.0425
• Weighted residual factors for significantly intense reflections: 0.116
• Weighted residual factors for all reflections included in the refinement: 0.1253
• Goodness-of-fit parameter for all reflections included in the refinement: 0.976
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes