Information card for entry 2211285

Structure parameters

• Chemical name: Methyl 3-[(E)-2-(4-bromobenzoylmethylidene)imidazolidin-1-yl]acrylate
• Formula: C15 H15 Br N2 O3
• Calculated formula: C15 H15 Br N2 O3
• SMILES: Brc1ccc(cc1)C(=O)/C=C1\NCCN1/C=C/C(=O)OC
• Title of publication: Methyl 3-[(<i>E</i>)-2-(4-bromobenzoylmethylidene)imidazolidin-1-yl]acrylate
• Authors of publication: Yu, Chu-Yi; Gao, Hong-Yun; Qiao, Yan
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2006
• Journal volume: 62
• Journal issue: 12
• Pages of publication: o5443 - o5444
• a: 15.819 ± 0.004 Å
• b: 20.899 ± 0.005 Å
• c: 9.994 ± 0.002 Å
• α: 90°
• β: 117.307 ± 0.004°
• γ: 90°
• Cell volume: 2935.8 ± 1.2 ų
• Cell temperature: 294 ± 2 K
• Ambient diffraction temperature: 294 ± 2 K
• Number of distinct elements: 5
• Space group number: 9
• Hermann-Mauguin space group symbol: C 1 c 1
• Hall space group symbol: C -2yc
• Residual factor for all reflections: 0.0982
• Residual factor for significantly intense reflections: 0.0411
• Weighted residual factors for significantly intense reflections: 0.0766
• Weighted residual factors for all reflections included in the refinement: 0.0932
• Goodness-of-fit parameter for all reflections included in the refinement: 0.967
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes