Information card for entry 1507032

Structure parameters

• Formula: C34 H27 Br2 N O2 S
• Calculated formula: C34 H27 Br2 N O2 S
• SMILES: Brc1ccc(/C(=C\2[C@@H]3[C@@H](C=CN(S(=O)(=O)c4ccc(cc4)C)[C@@H]3C=C2)c2ccccc2)c2ccc(Br)cc2)cc1.Brc1ccc(/C(=C\2[C@H]3[C@H](C=CN(S(=O)(=O)c4ccc(cc4)C)[C@H]3C=C2)c2ccccc2)c2ccc(Br)cc2)cc1
• Title of publication: Azadiene Diels-Alder cycloaddition of fulvenes: a facile approach to the [1]pyrindine system
• Authors of publication: Hong, Bor-Cherng; Wu, Jian-Lin; Gupta, Arun Kumar; Hallur, Mahanandeesha Siddappa; Liao, Ju-Hsiou
• Journal of publication: Organic Letters
• Year of publication: 2004
• Journal volume: 6
• Journal issue: 20
• Pages of publication: 3453 - 3456
• a: 17.5841 ± 0.0015 Å
• b: 9.7852 ± 0.0008 Å
• c: 18.2955 ± 0.0015 Å
• α: 90°
• β: 110.924 ± 0.001°
• γ: 90°
• Cell volume: 2940.4 ± 0.4 ų
• Cell temperature: 298 ± 2 K
• Ambient diffraction temperature: 298 ± 2 K
• Number of distinct elements: 6
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0611
• Residual factor for significantly intense reflections: 0.0457
• Weighted residual factors for significantly intense reflections: 0.125
• Weighted residual factors for all reflections included in the refinement: 0.1357
• Goodness-of-fit parameter for all reflections included in the refinement: 1.039
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No