Information card for entry 1504174

Structure parameters

• Formula: C31 H29 Br3 N6 O4
• Calculated formula: C31 H29 Br3 N6 O4
• SMILES: Brc1ccc(NC(=O)C(C2=C(CCCC2)CC(=O)NC(=O)Nc2ccc(Br)cc2)C#N)cc1.Brc1ccc(NC(=O)N)cc1
• Title of publication: Hydride-induced novel cyclization of dienedinitriles leading to multifunctionalized cyclopentadienes.
• Authors of publication: Zhang, Hui-Jun; Meng, Tianhao; Demerseman, Bernard; Bruneau, Christian; Xi, Zhenfeng
• Journal of publication: Organic letters
• Year of publication: 2009
• Journal volume: 11
• Journal issue: 19
• Pages of publication: 4458 - 4461
• a: 10.299 ± 0.002 Å
• b: 12.584 ± 0.003 Å
• c: 12.776 ± 0.003 Å
• α: 82.36 ± 0.03°
• β: 88.14 ± 0.03°
• γ: 72.95 ± 0.03°
• Cell volume: 1568.9 ± 0.7 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 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: 0.0672
• Residual factor for significantly intense reflections: 0.0551
• Weighted residual factors for significantly intense reflections: 0.1062
• Weighted residual factors for all reflections included in the refinement: 0.1118
• Goodness-of-fit parameter for all reflections included in the refinement: 1.144
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No