Information card for entry 1512169

Structure parameters

• Formula: C18 H13 Br3 N2 O
• Calculated formula: C18 H13 Br3 N2 O
• SMILES: Br[C@H]1[C@@H](Br)[C@H](Br)C=C[C@@]21N(c1ccc3c(c1)cccc3)C(=O)C=N2.Br[C@@H]1[C@H](Br)[C@@H](Br)C=C[C@]21N(c1ccc3c(c1)cccc3)C(=O)C=N2
• Title of publication: Photoinduced and N-Bromosuccinimide-Mediated Cyclization of 2-Azido-N-phenylacetamides.
• Authors of publication: Li, Zhan-Shan; Wang, Wei-Xia; Yang, Ji-Dong; Wu, Yue-Wei; Zhang, Wei
• Journal of publication: Organic letters
• Year of publication: 2013
• Journal volume: 15
• Journal issue: 15
• Pages of publication: 3820 - 3823
• a: 8.139 ± 0.0007 Å
• b: 10.3526 ± 0.0011 Å
• c: 11.1111 ± 0.0008 Å
• α: 74.383 ± 0.008°
• β: 86.92 ± 0.006°
• γ: 81.255 ± 0.008°
• Cell volume: 891.09 ± 0.14 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0628
• Residual factor for significantly intense reflections: 0.0392
• Weighted residual factors for significantly intense reflections: 0.0674
• Weighted residual factors for all reflections included in the refinement: 0.0775
• Goodness-of-fit parameter for all reflections included in the refinement: 0.984
• Diffraction radiation wavelength: 0.7107 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No