Information card for entry 1555172

Structure parameters

• Formula: C34 H30 N2 O6
• Calculated formula: C34 H30 N2 O6
• SMILES: C1(=O)[C@H]2[C@@H](C(=O)N1c1ccccc1)[C@H]1C(=C(CCC1=C[C@H]2CCC)c1ccccc1)OC(=O)c1ccc(cc1)N(=O)=O.C1(=O)[C@@H]2[C@H](C(=O)N1c1ccccc1)[C@@H]1C(=C(CCC1=C[C@@H]2CCC)c1ccccc1)OC(=O)c1ccc(cc1)N(=O)=O
• Title of publication: Gold-Catalyzed Cycloisomerization and Diels-Alder Reaction of 1,6-Diyne Esters with Alkenes and Diazenes to Hydronaphthalenes and -cinnolines.
• Authors of publication: Yan, Jianming; Tay, Guan Liang; Neo, Cuien; Lee, Bo Ra; Chan, Philip Wai Hong
• Journal of publication: Organic letters
• Year of publication: 2015
• Journal volume: 17
• Journal issue: 17
• Pages of publication: 4176 - 4179
• a: 11.4637 ± 0.0005 Å
• b: 45.4434 ± 0.0019 Å
• c: 12.0124 ± 0.0006 Å
• α: 90°
• β: 116.324 ± 0.002°
• γ: 90°
• Cell volume: 5608.9 ± 0.5 ų
• Cell temperature: 103 ± 2 K
• Ambient diffraction temperature: 103 ± 2 K
• Number of distinct elements: 4
• 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: 0.1184
• Residual factor for significantly intense reflections: 0.0647
• Weighted residual factors for significantly intense reflections: 0.1358
• Weighted residual factors for all reflections included in the refinement: 0.1555
• Goodness-of-fit parameter for all reflections included in the refinement: 1.046
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No