Information card for entry 2207197

Structure parameters

• Chemical name: 2-Methyl-2-nitropropyl 3-(3,4-dihydroxyphenyl)prop-2-enoate
• Formula: C13 H15 N O6
• Calculated formula: C13 H15 N O6
• SMILES: Oc1cc(ccc1O)/C=C/C(=O)OCC(N(=O)=O)(C)C
• Title of publication: 2-Methyl-2-nitropropyl 3-(3,4-dihydroxyphenyl)prop-2-enoate
• Authors of publication: Chun-Nian Xia; Wei-Xiao Hu; Wei Zhou
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2005
• Journal volume: 61
• Journal issue: 11
• Pages of publication: o3757 - o3758
• a: 5.739 ± 0.004 Å
• b: 10.766 ± 0.0017 Å
• c: 22.112 ± 0.005 Å
• α: 90°
• β: 100.73 ± 0.04°
• γ: 90°
• Cell volume: 1342.3 ± 1 ų
• Cell temperature: 295 ± 2 K
• Ambient diffraction temperature: 295 ± 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: 0.1054
• Residual factor for significantly intense reflections: 0.0428
• Weighted residual factors for significantly intense reflections: 0.1087
• Weighted residual factors for all reflections included in the refinement: 0.1347
• Goodness-of-fit parameter for all reflections included in the refinement: 1.02
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes