Information card for entry 1514219

Structure parameters

• Formula: C29 H31 N O5
• Calculated formula: C29 H31 N O5
• SMILES: n1(c2C(=CCC(Cc2c(c1C)C)(C(=O)OC)C(=O)OC)c1ccccc1)Cc1ccc(OC)cc1
• Title of publication: Gold(I)-Catalyzed Intra- and Intermolecular Alkenylations of β-Yne-pyrroles: Facile Formation of Fused Cycloheptapyrroles and Functionalized Pyrroles.
• Authors of publication: Pan, Bin; Lu, Xiaodong; Wang, Chunxiang; Hu, Yancheng; Wu, Fan; Wan, Boshun
• Journal of publication: Organic letters
• Year of publication: 2014
• Journal volume: 16
• Journal issue: 8
• Pages of publication: 2244 - 2247
• a: 10.8042 ± 0.0016 Å
• b: 11.3229 ± 0.0018 Å
• c: 12.0046 ± 0.0018 Å
• α: 62.987 ± 0.002°
• β: 77.86 ± 0.003°
• γ: 71.848 ± 0.003°
• Cell volume: 1239.1 ± 0.3 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 4
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0587
• Residual factor for significantly intense reflections: 0.0459
• Weighted residual factors for significantly intense reflections: 0.1345
• Weighted residual factors for all reflections included in the refinement: 0.1498
• Goodness-of-fit parameter for all reflections included in the refinement: 0.996
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No