Information card for entry 7107212

Structure parameters

• Formula: C21 H25 Br N2 O3
• Calculated formula: C21 H25 Br N2 O3
• SMILES: Brc1cccc(NC(=O)[C@@H]2CC[C@H]3[C@@H]2C(=O)N(C3=O)CC2CCCCC2)c1.Brc1cccc(NC(=O)[C@H]2CC[C@@H]3[C@H]2C(=O)N(C3=O)CC2CCCCC2)c1
• Title of publication: Asymmetric [3+2] annulation of allenes with maleimides catalyzed by dipeptide-derived phosphines: facile creation of functionalized bicyclic cyclopentenes containing two tertiary stereogenic centers
• Authors of publication: Qianyi Zhao; Xiaoyu Han; Yin Wei; Min Shi; Yixin Lu
• Journal of publication: Chem.Commun.
• Year of publication: 2012
• Journal volume: 48
• Pages of publication: 970
• a: 8.96 ± 0.007 Å
• b: 21.905 ± 0.017 Å
• c: 20.488 ± 0.016 Å
• α: 90°
• β: 98.968 ± 0.017°
• γ: 90°
• Cell volume: 3972 ± 5 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: 0.132
• Residual factor for significantly intense reflections: 0.0646
• Weighted residual factors for significantly intense reflections: 0.1571
• Weighted residual factors for all reflections included in the refinement: 0.1916
• Goodness-of-fit parameter for all reflections included in the refinement: 1.01
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No