Information card for entry 2213941

Structure parameters

• Chemical name: 1-{[2-(Bromomethyl)-2-(4-methoxyphenyl)-1,3-dioxolan-4- yl]methyl}benzo[<i>d</i>]imidazole
• Formula: C19 H19 Br N2 O3
• Calculated formula: C19 H19 Br N2 O3
• SMILES: BrC[C@@]1(O[C@@H](CO1)Cn1c2ccccc2nc1)c1ccc(OC)cc1.BrC[C@]1(O[C@H](CO1)Cn1c2ccccc2nc1)c1ccc(OC)cc1
• Title of publication: 1-{[2-(Bromomethyl)-2-(4-methoxyphenyl)-1,3-dioxolan-4-yl]methyl}benzo[<i>d</i>]imidazole
• Authors of publication: Cai-Feng Ding; Sai Bi; Han-Sheng Ning; Yue-Qin Yu
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2007
• Journal volume: 63
• Journal issue: 6
• Pages of publication: o2942 - o2942
• a: 12.683 ± 0.004 Å
• b: 10.967 ± 0.004 Å
• c: 26.53 ± 0.008 Å
• α: 90°
• β: 99.677 ± 0.007°
• γ: 90°
• Cell volume: 3638 ± 2 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 5
• 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: 0.0869
• Residual factor for significantly intense reflections: 0.0418
• Weighted residual factors for significantly intense reflections: 0.0901
• Weighted residual factors for all reflections included in the refinement: 0.1042
• Goodness-of-fit parameter for all reflections included in the refinement: 0.99
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes